N-(4-butylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide

C32H32N4OS — CID 127048427

IUPACN-(4-butylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCCCCc1ccc(NC(=O)c2cc3c(s2)CCN(c2cccc(-c4nc5ccccc5n4C)c2)C3)cc1
InChIInChI=1S/C32H32N4OS/c1-3-4-8-22-13-15-25(16-14-22)33-32(37)30-20-24-21-36(18-17-29(24)38-30)26-10-7-9-23(19-26)31-34-27-11-5-6-12-28(27)35(31)2/h5-7,9-16,19-20H,3-4,8,17-18,21H2,1-2H3,(H,33,37)
InChIKeyXRMRZXRQPBRBHS-UHFFFAOYSA-N
MW520.70 g/mol
LogP7.46
Rot. Bonds7

About N-(4-butylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide

N-(4-butylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (PubChem CID 127048427) has the molecular formula C32H32N4OS and a molecular weight of 520.70 g/mol. Its IUPAC name is N-(4-butylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
PubChem CID127048427
Molecular FormulaC32H32N4OS
Molecular Weight520.70 g/mol
Exact Mass520.23
IUPAC NameN-(4-butylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCCCCc1ccc(NC(=O)c2cc3c(s2)CCN(c2cccc(-c4nc5ccccc5n4C)c2)C3)cc1
InChIInChI=1S/C32H32N4OS/c1-3-4-8-22-13-15-25(16-14-22)33-32(37)30-20-24-21-36(18-17-29(24)38-30)26-10-7-9-23(19-26)31-34-27-11-5-6-12-28(27)35(31)2/h5-7,9-16,19-20H,3-4,8,17-18,21H2,1-2H3,(H,33,37)
InChIKeyXRMRZXRQPBRBHS-UHFFFAOYSA-N
XLogP7.46
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-(4-butylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (CID 127048427) is N-(4-butylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-(4-butylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-(4-butylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is CCCCc1ccc(NC(=O)c2cc3c(s2)CCN(c2cccc(-c4nc5ccccc5n4C)c2)C3)cc1.
What is the InChIKey of N-(4-butylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The InChIKey is XRMRZXRQPBRBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4OS/c1-3-4-8-22-13-15-25(16-14-22)33-32(37)30-20-24-21-36(18-17-29(24)38-30)26-10-7-9-23(19-26)31-34-27-11-5-6-12-28(27)35(31)2/h5-7,9-16,19-20H,3-4,8,17-18,21H2,1-2H3,(H,33,37).
What are the key properties of N-(4-butylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
N-(4-butylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 520.70 g/mol, XLogP of 7.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 127048427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).