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354811-10-2 molecular structure
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2-(carbamoylamino)-5-phenylthiophene-3-carboxamide

ChemBase ID: 176676
Molecular Formular: C12H11N3O2S
Molecular Mass: 261.29964
Monoisotopic Mass: 261.05719761
SMILES and InChIs

SMILES:
c1cccc(c1)c1sc(c(c1)C(=O)N)NC(=O)N
Canonical SMILES:
NC(=O)Nc1sc(cc1C(=O)N)c1ccccc1
InChI:
InChI=1S/C12H11N3O2S/c13-10(16)8-6-9(7-4-2-1-3-5-7)18-11(8)15-12(14)17/h1-6H,(H2,13,16)(H3,14,15,17)
InChIKey:
PSVUSJKZJQMCSP-UHFFFAOYSA-N

Cite this record

CBID:176676 http://www.chembase.cn/molecule-176676.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(carbamoylamino)-5-phenylthiophene-3-carboxamide
IUPAC Traditional name
2-(carbamoylamino)-5-phenylthiophene-3-carboxamide
Synonyms
2-[(Aminocarbonyl)amino]-5-phenyl-3-thiophenecarboxamide
(5-Phenyl-2-ureido)thiophene-3-carboxamide
CAS Number
354811-10-2
PubChem SID
164232586
PubChem CID
6419765

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC P338250 external link Add to cart
PubChem 6419765 external link
Data Source Data ID Price
TRC
P338250 external link Add to cart Please log in.
Data Source Data ID
PubChem 6419765 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.182489  H Acceptors
H Donor LogD (pH = 5.5) 1.9684117 
LogD (pH = 7.4) 1.9677402  Log P 1.9684203 
Molar Refractivity 69.8621 cm3 Polarizability 26.966286 Å3
Polar Surface Area 98.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P338250 external link
An ureido-thiophenecarboxamide compound that acts as a potent inhibitor of IKK-2 (InhibitorVI).

REFERENCES

REFERENCES

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  • • Baxter, A., et al.: Bioorg. Med. Chem. Lett., 14, 2817, (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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