3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid

C24H19NO3S — CID 110500632

IUPAC3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
SMILESCc1ccc(Cc2c(C(=O)Nc3cccc(C(=O)O)c3)sc3ccccc23)cc1
InChIInChI=1S/C24H19NO3S/c1-15-9-11-16(12-10-15)13-20-19-7-2-3-8-21(19)29-22(20)23(26)25-18-6-4-5-17(14-18)24(27)28/h2-12,14H,13H2,1H3,(H,25,26)(H,27,28)
InChIKeyRQHQORAOKOLPCY-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.75
Rot. Bonds5

About 3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid

3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid (PubChem CID 110500632) has the molecular formula C24H19NO3S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
PubChem CID110500632
Molecular FormulaC24H19NO3S
Molecular Weight401.49 g/mol
Exact Mass401.11
IUPAC Name3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
SMILESCc1ccc(Cc2c(C(=O)Nc3cccc(C(=O)O)c3)sc3ccccc23)cc1
InChIInChI=1S/C24H19NO3S/c1-15-9-11-16(12-10-15)13-20-19-7-2-3-8-21(19)29-22(20)23(26)25-18-6-4-5-17(14-18)24(27)28/h2-12,14H,13H2,1H3,(H,25,26)(H,27,28)
InChIKeyRQHQORAOKOLPCY-UHFFFAOYSA-N
XLogP5.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500716
N-(9,10-dioxoanthracen-2-yl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500725
N-(4-bromo-3-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500748
N-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500728
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
N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500598
N-(2-bromo-4-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500750
N-(5-chloro-2-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500604
3-[(4-methylphenyl)methyl]-N-propyl-1-benzothiophene-2-carboxamide
CID 110496960
5-chloro-2-methoxy-4-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500661
N-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500746

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid (CID 110500632) is 3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid is Cc1ccc(Cc2c(C(=O)Nc3cccc(C(=O)O)c3)sc3ccccc23)cc1.
What is the InChIKey of 3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid?
The InChIKey is RQHQORAOKOLPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO3S/c1-15-9-11-16(12-10-15)13-20-19-7-2-3-8-21(19)29-22(20)23(26)25-18-6-4-5-17(14-18)24(27)28/h2-12,14H,13H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid?
3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid has a molecular weight of 401.49 g/mol, XLogP of 5.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 110500632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).