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306935-11-5 molecular structure
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methyl 3-[3-(chloromethyl)benzamido]thiophene-2-carboxylate

ChemBase ID: 81710
Molecular Formular: C14H12ClNO3S
Molecular Mass: 309.76798
Monoisotopic Mass: 309.02264193
SMILES and InChIs

SMILES:
N(c1c(C(=O)OC)scc1)C(=O)c1cc(ccc1)CCl
Canonical SMILES:
ClCc1cccc(c1)C(=O)Nc1ccsc1C(=O)OC
InChI:
InChI=1S/C14H12ClNO3S/c1-19-14(18)12-11(5-6-20-12)16-13(17)10-4-2-3-9(7-10)8-15/h2-7H,8H2,1H3,(H,16,17)
InChIKey:
PTDJCZIESZVKBW-UHFFFAOYSA-N

Cite this record

CBID:81710 http://www.chembase.cn/molecule-81710.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[3-(chloromethyl)benzamido]thiophene-2-carboxylate
IUPAC Traditional name
methyl 3-[3-(chloromethyl)benzamido]thiophene-2-carboxylate
Synonyms
methyl 3-{[3-(chloromethyl)benzoyl]amino}thiophene-2-carboxylate
CAS Number
306935-11-5
MDL Number
MFCD00099284
PubChem SID
162068829
PubChem CID
2777654

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR24384 external link Add to cart Please log in.
Data Source Data ID
PubChem 2777654 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.573174  H Acceptors
H Donor LogD (pH = 5.5) 4.2183824 
LogD (pH = 7.4) 4.1919694  Log P 4.218731 
Molar Refractivity 80.3736 cm3 Polarizability 29.76642 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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