3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide

C23H20N2OS — CID 110496991

IUPAC3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(Cc2c(C(=O)NCc3ccccn3)sc3ccccc23)cc1
InChIInChI=1S/C23H20N2OS/c1-16-9-11-17(12-10-16)14-20-19-7-2-3-8-21(19)27-22(20)23(26)25-15-18-6-4-5-13-24-18/h2-13H,14-15H2,1H3,(H,25,26)
InChIKeyDTGOEHNBPMVZLX-UHFFFAOYSA-N
MW372.49 g/mol
LogP5.13
Rot. Bonds5

About 3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide

3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 110496991) has the molecular formula C23H20N2OS and a molecular weight of 372.49 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID110496991
Molecular FormulaC23H20N2OS
Molecular Weight372.49 g/mol
Exact Mass372.13
IUPAC Name3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(Cc2c(C(=O)NCc3ccccn3)sc3ccccc23)cc1
InChIInChI=1S/C23H20N2OS/c1-16-9-11-17(12-10-16)14-20-19-7-2-3-8-21(19)27-22(20)23(26)25-15-18-6-4-5-13-24-18/h2-13H,14-15H2,1H3,(H,25,26)
InChIKeyDTGOEHNBPMVZLX-UHFFFAOYSA-N
XLogP5.13
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-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

3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide
CID 110496960
N-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500746
N-(2,6-difluorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500743
N-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500611
N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500598
N-(1-hydroxybutan-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110497011
3-[(4-methylphenyl)methyl]-N-(4-pyrrolidin-1-ylbutyl)-1-benzothiophene-2-carboxamide
CID 110497025
3-[(4-methylphenyl)methyl]-N,N-bis(prop-2-enyl)-1-benzothiophene-2-carboxamide
CID 110498452
2,2-dimethyl-N-[(4-methylphenyl)methyl]-N'-(pyridin-2-ylmethyl)propanediamide
CID 108961962
3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500632
N-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500725
N-ethyl-3-[(4-methylphenyl)methyl]-N-phenyl-1-benzothiophene-2-carboxamide
CID 110498472

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide (CID 110496991) is 3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide is Cc1ccc(Cc2c(C(=O)NCc3ccccn3)sc3ccccc23)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is DTGOEHNBPMVZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS/c1-16-9-11-17(12-10-16)14-20-19-7-2-3-8-21(19)27-22(20)23(26)25-15-18-6-4-5-13-24-18/h2-13H,14-15H2,1H3,(H,25,26).
What are the key properties of 3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide?
3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 372.49 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110496991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).