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5-acetyl-N-{[3-methyl-7-(4-methylbenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide

ChemBase ID: 323804
Molecular Formular: C25H25N3O3S
Molecular Mass: 447.5493
Monoisotopic Mass: 447.16166268
SMILES and InChIs

SMILES:
c1(cc(sc1)C(=O)C)C(=O)NCc1c2c(CN(C(=O)c3ccc(cc3)C)CC2)cnc1C
Canonical SMILES:
Cc1ccc(cc1)C(=O)N1CCc2c(C1)cnc(c2CNC(=O)c1csc(c1)C(=O)C)C
InChI:
InChI=1S/C25H25N3O3S/c1-15-4-6-18(7-5-15)25(31)28-9-8-21-20(13-28)11-26-16(2)22(21)12-27-24(30)19-10-23(17(3)29)32-14-19/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,27,30)
InChIKey:
PWCIPMZTHFFUDG-UHFFFAOYSA-N

Cite this record

CBID:323804 http://www.chembase.cn/molecule-323804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-acetyl-N-{[3-methyl-7-(4-methylbenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
IUPAC Traditional name
5-acetyl-N-{[3-methyl-7-(4-methylbenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-3-carboxamide
Synonyms
5-acetyl-N-{[3-methyl-7-(4-methylbenzoyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-thiophenecarboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11484280 external link Add to cart
Data Source Data ID Price
ChemBridge
11484280 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.28047  H Acceptors
H Donor LogD (pH = 5.5) 2.561242 
LogD (pH = 7.4) 2.7293644  Log P 2.7320373 
Molar Refractivity 126.2082 cm3 Polarizability 46.870598 Å3
Polar Surface Area 79.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.85  LOG S -6.43 
Polar Surface Area 79.37 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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