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

C25H21NO3S — CID 110500716

IUPAC4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
SMILESCc1ccc(Cc2c(C(=O)Nc3cc(C(=O)O)ccc3C)sc3ccccc23)cc1
InChIInChI=1S/C25H21NO3S/c1-15-7-10-17(11-8-15)13-20-19-5-3-4-6-22(19)30-23(20)24(27)26-21-14-18(25(28)29)12-9-16(21)2/h3-12,14H,13H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyMVOBAYBWFCPTKC-UHFFFAOYSA-N
MW415.51 g/mol
LogP6.06
Rot. Bonds5

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

4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid (PubChem CID 110500716) has the molecular formula C25H21NO3S and a molecular weight of 415.51 g/mol. Its IUPAC name is 4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
PubChem CID110500716
Molecular FormulaC25H21NO3S
Molecular Weight415.51 g/mol
Exact Mass415.12
IUPAC Name4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
SMILESCc1ccc(Cc2c(C(=O)Nc3cc(C(=O)O)ccc3C)sc3ccccc23)cc1
InChIInChI=1S/C25H21NO3S/c1-15-7-10-17(11-8-15)13-20-19-5-3-4-6-22(19)30-23(20)24(27)26-21-14-18(25(28)29)12-9-16(21)2/h3-12,14H,13H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyMVOBAYBWFCPTKC-UHFFFAOYSA-N
XLogP6.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.51
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500598
N-(5-chloro-2-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500604
3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500632
N-(2-bromo-4-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500750
5-chloro-2-methoxy-4-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500661
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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid (CID 110500716) is 4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid is Cc1ccc(Cc2c(C(=O)Nc3cc(C(=O)O)ccc3C)sc3ccccc23)cc1.
What is the InChIKey of 4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid?
The InChIKey is MVOBAYBWFCPTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3S/c1-15-7-10-17(11-8-15)13-20-19-5-3-4-6-22(19)30-23(20)24(27)26-21-14-18(25(28)29)12-9-16(21)2/h3-12,14H,13H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid?
4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid has a molecular weight of 415.51 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 110500716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).