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

C27H22ClN5OS — CID 127052485

IUPAC5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCn1c(-c2cc(N3CCc4sc(C(=O)Nc5cccnc5)cc4C3)ccc2Cl)nc2ccccc21
InChIInChI=1S/C27H22ClN5OS/c1-32-23-7-3-2-6-22(23)31-26(32)20-14-19(8-9-21(20)28)33-12-10-24-17(16-33)13-25(35-24)27(34)30-18-5-4-11-29-15-18/h2-9,11,13-15H,10,12,16H2,1H3,(H,30,34)
InChIKeySCGNCABRINRVFS-UHFFFAOYSA-N
MW500.03 g/mol
LogP6.17
Rot. Bonds4

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

5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (PubChem CID 127052485) has the molecular formula C27H22ClN5OS and a molecular weight of 500.03 g/mol. Its IUPAC name is 5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
PubChem CID127052485
Molecular FormulaC27H22ClN5OS
Molecular Weight500.03 g/mol
Exact Mass499.12
IUPAC Name5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCn1c(-c2cc(N3CCc4sc(C(=O)Nc5cccnc5)cc4C3)ccc2Cl)nc2ccccc21
InChIInChI=1S/C27H22ClN5OS/c1-32-23-7-3-2-6-22(23)31-26(32)20-14-19(8-9-21(20)28)33-12-10-24-17(16-33)13-25(35-24)27(34)30-18-5-4-11-29-15-18/h2-9,11,13-15H,10,12,16H2,1H3,(H,30,34)
InChIKeySCGNCABRINRVFS-UHFFFAOYSA-N
XLogP6.17
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.03
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The IUPAC name of 5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (CID 127052485) is 5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for 5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is Cn1c(-c2cc(N3CCc4sc(C(=O)Nc5cccnc5)cc4C3)ccc2Cl)nc2ccccc21.
What is the InChIKey of 5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The InChIKey is SCGNCABRINRVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5OS/c1-32-23-7-3-2-6-22(23)31-26(32)20-14-19(8-9-21(20)28)33-12-10-24-17(16-33)13-25(35-24)27(34)30-18-5-4-11-29-15-18/h2-9,11,13-15H,10,12,16H2,1H3,(H,30,34).
What are the key properties of 5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 500.03 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-N-pyridin-3-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 127052485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).