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

C28H22F2N4OS — CID 127052209

IUPACN-(3,4-difluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCn1c(-c2cccc(N3CCc4sc(C(=O)Nc5ccc(F)c(F)c5)cc4C3)c2)nc2ccccc21
InChIInChI=1S/C28H22F2N4OS/c1-33-24-8-3-2-7-23(24)32-27(33)17-5-4-6-20(13-17)34-12-11-25-18(16-34)14-26(36-25)28(35)31-19-9-10-21(29)22(30)15-19/h2-10,13-15H,11-12,16H2,1H3,(H,31,35)
InChIKeyFYWSHUPRPLUCGW-UHFFFAOYSA-N
MW500.57 g/mol
LogP6.39
Rot. Bonds4

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

N-(3,4-difluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (PubChem CID 127052209) has the molecular formula C28H22F2N4OS and a molecular weight of 500.57 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
PubChem CID127052209
Molecular FormulaC28H22F2N4OS
Molecular Weight500.57 g/mol
Exact Mass500.15
IUPAC NameN-(3,4-difluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCn1c(-c2cccc(N3CCc4sc(C(=O)Nc5ccc(F)c(F)c5)cc4C3)c2)nc2ccccc21
InChIInChI=1S/C28H22F2N4OS/c1-33-24-8-3-2-7-23(24)32-27(33)17-5-4-6-20(13-17)34-12-11-25-18(16-34)14-26(36-25)28(35)31-19-9-10-21(29)22(30)15-19/h2-10,13-15H,11-12,16H2,1H3,(H,31,35)
InChIKeyFYWSHUPRPLUCGW-UHFFFAOYSA-N
XLogP6.39
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (CID 127052209) is N-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is Cn1c(-c2cccc(N3CCc4sc(C(=O)Nc5ccc(F)c(F)c5)cc4C3)c2)nc2ccccc21.
What is the InChIKey of N-(3,4-difluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The InChIKey is FYWSHUPRPLUCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N4OS/c1-33-24-8-3-2-7-23(24)32-27(33)17-5-4-6-20(13-17)34-12-11-25-18(16-34)14-26(36-25)28(35)31-19-9-10-21(29)22(30)15-19/h2-10,13-15H,11-12,16H2,1H3,(H,31,35).
What are the key properties of N-(3,4-difluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
N-(3,4-difluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 500.57 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 127052209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).