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

C25H20ClNO4S — CID 110500661

IUPAC5-chloro-2-methoxy-4-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
SMILESCOc1cc(NC(=O)c2sc3ccccc3c2Cc2ccc(C)cc2)c(Cl)cc1C(=O)O
InChIInChI=1S/C25H20ClNO4S/c1-14-7-9-15(10-8-14)11-17-16-5-3-4-6-22(16)32-23(17)24(28)27-20-13-21(31-2)18(25(29)30)12-19(20)26/h3-10,12-13H,11H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyQPHWUCMNAFNTHP-UHFFFAOYSA-N
MW465.96 g/mol
LogP6.41
Rot. Bonds6

About 5-chloro-2-methoxy-4-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid

5-chloro-2-methoxy-4-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid (PubChem CID 110500661) has the molecular formula C25H20ClNO4S and a molecular weight of 465.96 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
PubChem CID110500661
Molecular FormulaC25H20ClNO4S
Molecular Weight465.96 g/mol
Exact Mass465.08
IUPAC Name5-chloro-2-methoxy-4-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
SMILESCOc1cc(NC(=O)c2sc3ccccc3c2Cc2ccc(C)cc2)c(Cl)cc1C(=O)O
InChIInChI=1S/C25H20ClNO4S/c1-14-7-9-15(10-8-14)11-17-16-5-3-4-6-22(16)32-23(17)24(28)27-20-13-21(31-2)18(25(29)30)12-19(20)26/h3-10,12-13H,11H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyQPHWUCMNAFNTHP-UHFFFAOYSA-N
XLogP6.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.96
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-chloro-2-methoxy-4-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500629
N-(5-chloro-2-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500604
N-(2-bromo-4-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500750
N-(2,5-dimethylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500598
4-methyl-3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500716
N-(2-chloro-3-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500746
N-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500728
3-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid
CID 110500632
N-(4-bromo-3-methylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500748
4-benzamido-5-chloro-2-methoxybenzoic acid
CID 43405427
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500628
N-(5-bromo-2-pyridinyl)-3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 110500759

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid?
The IUPAC name of 5-chloro-2-methoxy-4-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid (CID 110500661) is 5-chloro-2-methoxy-4-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-methoxy-4-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-methoxy-4-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid is COc1cc(NC(=O)c2sc3ccccc3c2Cc2ccc(C)cc2)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-methoxy-4-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid?
The InChIKey is QPHWUCMNAFNTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO4S/c1-14-7-9-15(10-8-14)11-17-16-5-3-4-6-22(16)32-23(17)24(28)27-20-13-21(31-2)18(25(29)30)12-19(20)26/h3-10,12-13H,11H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 5-chloro-2-methoxy-4-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid?
5-chloro-2-methoxy-4-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid has a molecular weight of 465.96 g/mol, XLogP of 6.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-4-[[3-[(4-methylphenyl)methyl]-1-benzothiophene-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 110500661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).