N-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide

C22H17ClN2OS — CID 110500746

IUPACN-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(Cc2c(C(=O)Nc3cccnc3Cl)sc3ccccc23)cc1
InChIInChI=1S/C22H17ClN2OS/c1-14-8-10-15(11-9-14)13-17-16-5-2-3-7-19(16)27-20(17)22(26)25-18-6-4-12-24-21(18)23/h2-12H,13H2,1H3,(H,25,26)
InChIKeyHQLNMWZJSCVVEI-UHFFFAOYSA-N
MW392.91 g/mol
LogP6.10
Rot. Bonds4

About N-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide

N-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 110500746) has the molecular formula C22H17ClN2OS and a molecular weight of 392.91 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID110500746
Molecular FormulaC22H17ClN2OS
Molecular Weight392.91 g/mol
Exact Mass392.08
IUPAC NameN-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(Cc2c(C(=O)Nc3cccnc3Cl)sc3ccccc23)cc1
InChIInChI=1S/C22H17ClN2OS/c1-14-8-10-15(11-9-14)13-17-16-5-2-3-7-19(16)27-20(17)22(26)25-18-6-4-12-24-21(18)23/h2-12H,13H2,1H3,(H,25,26)
InChIKeyHQLNMWZJSCVVEI-UHFFFAOYSA-N
XLogP6.10
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.91
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(5-chloro-2-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500604
N-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500728
N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500598
3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 110496991
N-(2-bromo-4-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500750
N-(4-chloro-2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500629
4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500716
N-(5-bromo-2-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500759
N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500611
N-(2,6-difluorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500743
5-chloro-2-methoxy-4-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500661
3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide
CID 110496960

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 110500746) is N-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide is Cc1ccc(Cc2c(C(=O)Nc3cccnc3Cl)sc3ccccc23)cc1.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is HQLNMWZJSCVVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2OS/c1-14-8-10-15(11-9-14)13-17-16-5-2-3-7-19(16)27-20(17)22(26)25-18-6-4-12-24-21(18)23/h2-12H,13H2,1H3,(H,25,26).
What are the key properties of N-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
N-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 392.91 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110500746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).