3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid

C25H24N2O6S — CID 18907980

IUPAC3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
SMILESCOc1cccc(OC)c1C(=O)Nc1cccc(SCC(=O)Nc2cc(C(=O)O)ccc2C)c1
InChIInChI=1S/C25H24N2O6S/c1-15-10-11-16(25(30)31)12-19(15)27-22(28)14-34-18-7-4-6-17(13-18)26-24(29)23-20(32-2)8-5-9-21(23)33-3/h4-13H,14H2,1-3H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeySPZPSAAZQJZRQX-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.69
Rot. Bonds9

About 3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid

3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid (PubChem CID 18907980) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is 3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
PubChem CID18907980
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Name3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
SMILESCOc1cccc(OC)c1C(=O)Nc1cccc(SCC(=O)Nc2cc(C(=O)O)ccc2C)c1
InChIInChI=1S/C25H24N2O6S/c1-15-10-11-16(25(30)31)12-19(15)27-22(28)14-34-18-7-4-6-17(13-18)26-24(29)23-20(32-2)8-5-9-21(23)33-3/h4-13H,14H2,1-3H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeySPZPSAAZQJZRQX-UHFFFAOYSA-N
XLogP4.69
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-3-[[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 18906828
2,6-dimethoxy-N-[3-[2-(2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18907954
N-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902750
3-[[2-[3-(3-carboxypropanoylamino)phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 18897120
3-[(2,6-dimethoxybenzoyl)amino]-4-methylbenzoic acid
CID 769955
N-[3-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902751
2,6-dimethoxy-N-[3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 18907944
2,6-dimethoxy-N-[2-methyl-5-(phenylcarbamoyl)phenyl]benzamide
CID 154838760
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902730
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904199
4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896527
3-[[2-[4-[[(Z)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22186750

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid (CID 18907980) is 3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid is COc1cccc(OC)c1C(=O)Nc1cccc(SCC(=O)Nc2cc(C(=O)O)ccc2C)c1.
What is the InChIKey of 3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?
The InChIKey is SPZPSAAZQJZRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-15-10-11-16(25(30)31)12-19(15)27-22(28)14-34-18-7-4-6-17(13-18)26-24(29)23-20(32-2)8-5-9-21(23)33-3/h4-13H,14H2,1-3H3,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid?
3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid has a molecular weight of 480.54 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 18907980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).