N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide

C25H23NOS — CID 110500598

IUPACN-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(Cc2c(C(=O)Nc3cc(C)ccc3C)sc3ccccc23)cc1
InChIInChI=1S/C25H23NOS/c1-16-9-12-19(13-10-16)15-21-20-6-4-5-7-23(20)28-24(21)25(27)26-22-14-17(2)8-11-18(22)3/h4-14H,15H2,1-3H3,(H,26,27)
InChIKeyWFQJGCGWXGQODI-UHFFFAOYSA-N
MW385.53 g/mol
LogP6.67
Rot. Bonds4

About N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide

N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 110500598) has the molecular formula C25H23NOS and a molecular weight of 385.53 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID110500598
Molecular FormulaC25H23NOS
Molecular Weight385.53 g/mol
Exact Mass385.15
IUPAC NameN-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(Cc2c(C(=O)Nc3cc(C)ccc3C)sc3ccccc23)cc1
InChIInChI=1S/C25H23NOS/c1-16-9-12-19(13-10-16)15-21-20-6-4-5-7-23(20)28-24(21)25(27)26-22-14-17(2)8-11-18(22)3/h4-14H,15H2,1-3H3,(H,26,27)
InChIKeyWFQJGCGWXGQODI-UHFFFAOYSA-N
XLogP6.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(5-chloro-2-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500604
4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500716
N-(2-bromo-4-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500750
N-(4-bromo-3-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500748
N-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500746
3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide
CID 110496960
N-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500728
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-(4-chloro-2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500629
3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500632
N-(2-hydroxy-5-methylphenyl)-3-propyl-1-benzothiophene-2-carboxamide
CID 110500869

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 110500598) is N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide is Cc1ccc(Cc2c(C(=O)Nc3cc(C)ccc3C)sc3ccccc23)cc1.
What is the InChIKey of N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is WFQJGCGWXGQODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NOS/c1-16-9-12-19(13-10-16)15-21-20-6-4-5-7-23(20)28-24(21)25(27)26-22-14-17(2)8-11-18(22)3/h4-14H,15H2,1-3H3,(H,26,27).
What are the key properties of N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide?
N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 385.53 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110500598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).