2-[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]benzoic acid

C20H17NO4S — CID 1034525

IUPAC2-[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]benzoic acid
SMILESCOc1ccc(CN(C(=O)c2cccs2)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C20H17NO4S/c1-25-15-10-8-14(9-11-15)13-21(19(22)18-7-4-12-26-18)17-6-3-2-5-16(17)20(23)24/h2-12H,13H2,1H3,(H,23,24)
InChIKeyVGEZSEDLOCUZNZ-UHFFFAOYSA-N
MW367.43 g/mol
LogP4.30
Rot. Bonds6

About 2-[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]benzoic acid

2-[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]benzoic acid (PubChem CID 1034525) has the molecular formula C20H17NO4S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]benzoic acid
PubChem CID1034525
Molecular FormulaC20H17NO4S
Molecular Weight367.43 g/mol
Exact Mass367.09
IUPAC Name2-[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]benzoic acid
SMILESCOc1ccc(CN(C(=O)c2cccs2)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C20H17NO4S/c1-25-15-10-8-14(9-11-15)13-21(19(22)18-7-4-12-26-18)17-6-3-2-5-16(17)20(23)24/h2-12H,13H2,1H3,(H,23,24)
InChIKeyVGEZSEDLOCUZNZ-UHFFFAOYSA-N
XLogP4.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]benzoic acid
CID 2310232
N-benzyl-N-(5-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7615785
N-benzyl-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 7615801
2-[[2-[(E)-benzylideneamino]oxyacetyl]-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 6899248
N-[(4-methoxyphenyl)methyl]-2-thiophen-2-yl-N-(2,4,5-trichlorophenyl)acetamide
CID 162666509
2-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzoic acid
CID 61418111
N-[4-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-N-[(2-methylphenyl)methyl]thiophene-2-carboxamide
CID 42852782
2-[benzyl-(2-carboxyphenyl)carbamoyl]phenolate
CID 54689408
(4-methoxyphenyl)-[2-(thiophene-2-carbonyl)phenyl]methanone
CID 71619058
N-[4-[2-(4-methoxyanilino)-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]thiophene-2-carboxamide
CID 42852784
2-[(4-methoxyphenyl)-[(4-nitrophenyl)methyl]carbamoyl]benzoic acid
CID 23850978
2-hydroxy-3-[octyl(thiophene-2-carbonyl)amino]benzoic acid
CID 67784923

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]benzoic acid (CID 1034525) is 2-[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]benzoic acid is COc1ccc(CN(C(=O)c2cccs2)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]benzoic acid?
The InChIKey is VGEZSEDLOCUZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S/c1-25-15-10-8-14(9-11-15)13-21(19(22)18-7-4-12-26-18)17-6-3-2-5-16(17)20(23)24/h2-12H,13H2,1H3,(H,23,24).
What are the key properties of 2-[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]benzoic acid?
2-[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]benzoic acid has a molecular weight of 367.43 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]benzoic acid is sourced from PubChem (CID 1034525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).