4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid

C25H24N2O4S — CID 18907044

IUPAC4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3cc(C(=O)O)ccc3C)c2)cc1
InChIInChI=1S/C25H24N2O4S/c1-15-7-10-18(11-8-15)24(29)26-20-5-4-6-21(14-20)32-17(3)23(28)27-22-13-19(25(30)31)12-9-16(22)2/h4-14,17H,1-3H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyRMJFRZGKUGMARS-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.37
Rot. Bonds7

About 4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid

4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid (PubChem CID 18907044) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
PubChem CID18907044
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
SMILESCc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3cc(C(=O)O)ccc3C)c2)cc1
InChIInChI=1S/C25H24N2O4S/c1-15-7-10-18(11-8-15)24(29)26-20-5-4-6-21(14-20)32-17(3)23(28)27-22-13-19(25(30)31)12-9-16(22)2/h4-14,17H,1-3H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyRMJFRZGKUGMARS-UHFFFAOYSA-N
XLogP5.37
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid with MolForge

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Related Compounds

3-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18904740
3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18902724
N-[3-(1-anilino-1-oxopropan-2-yl)sulfanylphenyl]-4-methylbenzamide
CID 18906978
3-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18903876
N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903542
N-[3-[1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18906989
N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2-methylbenzamide
CID 18906422
3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
CID 18904380
N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903534
3-methyl-N-[3-[1-(4-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18906716
3-[2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 23096456
N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316271

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The IUPAC name of 4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid (CID 18907044) is 4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The canonical SMILES for 4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid is Cc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3cc(C(=O)O)ccc3C)c2)cc1.
What is the InChIKey of 4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid?
The InChIKey is RMJFRZGKUGMARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-15-7-10-18(11-8-15)24(29)26-20-5-4-6-21(14-20)32-17(3)23(28)27-22-13-19(25(30)31)12-9-16(22)2/h4-14,17H,1-3H3,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid?
4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid has a molecular weight of 448.54 g/mol, XLogP of 5.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid is sourced from PubChem (CID 18907044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).