N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide

C21H18N2O2S — CID 1206995

IUPACN-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)c1ccccc1)CCCC2)c1cccnc1
InChIInChI=1S/C21H18N2O2S/c24-19(14-7-2-1-3-8-14)18-16-10-4-5-11-17(16)26-21(18)23-20(25)15-9-6-12-22-13-15/h1-3,6-9,12-13H,4-5,10-11H2,(H,23,25)
InChIKeyGWYNSQZMKFLGIF-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.51
Rot. Bonds4

About N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide

N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide (PubChem CID 1206995) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide
PubChem CID1206995
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC NameN-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)c1ccccc1)CCCC2)c1cccnc1
InChIInChI=1S/C21H18N2O2S/c24-19(14-7-2-1-3-8-14)18-16-10-4-5-11-17(16)26-21(18)23-20(25)15-9-6-12-22-13-15/h1-3,6-9,12-13H,4-5,10-11H2,(H,23,25)
InChIKeyGWYNSQZMKFLGIF-UHFFFAOYSA-N
XLogP4.51
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide?
The IUPAC name of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide (CID 1206995) is N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide?
The canonical SMILES for N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide is O=C(Nc1sc2c(c1C(=O)c1ccccc1)CCCC2)c1cccnc1.
What is the InChIKey of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide?
The InChIKey is GWYNSQZMKFLGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c24-19(14-7-2-1-3-8-14)18-16-10-4-5-11-17(16)26-21(18)23-20(25)15-9-6-12-22-13-15/h1-3,6-9,12-13H,4-5,10-11H2,(H,23,25).
What are the key properties of N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide?
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide has a molecular weight of 362.45 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 1206995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).