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

C28H23FN4OS — CID 127048428

IUPACN-(2-fluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCn1c(-c2cccc(N3CCc4sc(C(=O)Nc5ccccc5F)cc4C3)c2)nc2ccccc21
InChIInChI=1S/C28H23FN4OS/c1-32-24-12-5-4-11-23(24)30-27(32)18-7-6-8-20(15-18)33-14-13-25-19(17-33)16-26(35-25)28(34)31-22-10-3-2-9-21(22)29/h2-12,15-16H,13-14,17H2,1H3,(H,31,34)
InChIKeyQWKSVXQKDRTVIB-UHFFFAOYSA-N
MW482.58 g/mol
LogP6.26
Rot. Bonds4

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

N-(2-fluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (PubChem CID 127048428) has the molecular formula C28H23FN4OS and a molecular weight of 482.58 g/mol. Its IUPAC name is N-(2-fluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
PubChem CID127048428
Molecular FormulaC28H23FN4OS
Molecular Weight482.58 g/mol
Exact Mass482.16
IUPAC NameN-(2-fluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
SMILESCn1c(-c2cccc(N3CCc4sc(C(=O)Nc5ccccc5F)cc4C3)c2)nc2ccccc21
InChIInChI=1S/C28H23FN4OS/c1-32-24-12-5-4-11-23(24)30-27(32)18-7-6-8-20(15-18)33-14-13-25-19(17-33)16-26(35-25)28(34)31-22-10-3-2-9-21(22)29/h2-12,15-16H,13-14,17H2,1H3,(H,31,34)
InChIKeyQWKSVXQKDRTVIB-UHFFFAOYSA-N
XLogP6.26
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-(2-fluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide (CID 127048428) is N-(2-fluorophenyl)-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-(2-fluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-(2-fluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is Cn1c(-c2cccc(N3CCc4sc(C(=O)Nc5ccccc5F)cc4C3)c2)nc2ccccc21.
What is the InChIKey of N-(2-fluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
The InChIKey is QWKSVXQKDRTVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4OS/c1-32-24-12-5-4-11-23(24)30-27(32)18-7-6-8-20(15-18)33-14-13-25-19(17-33)16-26(35-25)28(34)31-22-10-3-2-9-21(22)29/h2-12,15-16H,13-14,17H2,1H3,(H,31,34).
What are the key properties of N-(2-fluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide?
N-(2-fluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 127048428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).