4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C27H24N2O7S — CID 18896582

IUPAC4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCCC(Sc1cccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)c1)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C27H24N2O7S/c1-3-23(25(32)28-18-10-7-16(8-11-18)15(2)30)37-20-6-4-5-19(14-20)29-24(31)21-12-9-17(26(33)34)13-22(21)27(35)36/h4-14,23H,3H2,1-2H3,(H,28,32)(H,29,31)(H,33,34)(H,35,36)
InChIKeyBTHKKUGBEAHKQV-UHFFFAOYSA-N
MW520.56 g/mol
LogP5.05
Rot. Bonds10

About 4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 18896582) has the molecular formula C27H24N2O7S and a molecular weight of 520.56 g/mol. Its IUPAC name is 4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID18896582
Molecular FormulaC27H24N2O7S
Molecular Weight520.56 g/mol
Exact Mass520.13
IUPAC Name4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCCC(Sc1cccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)c1)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C27H24N2O7S/c1-3-23(25(32)28-18-10-7-16(8-11-18)15(2)30)37-20-6-4-5-19(14-20)29-24(31)21-12-9-17(26(33)34)13-22(21)27(35)36/h4-14,23H,3H2,1-2H3,(H,28,32)(H,29,31)(H,33,34)(H,35,36)
InChIKeyBTHKKUGBEAHKQV-UHFFFAOYSA-N
XLogP5.05
TPSA149.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic 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-[[3-[1-(3,4-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896566
4-[[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896620
2-[[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895694
2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895732
N-(4-acetylphenyl)-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylbutanamide
CID 18906002
(E)-4-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896870
5-[2-[3-[(2-carboxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-2-hydroxybenzoic acid
CID 18895753
N-[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905426
2-[[3-[1-(3,5-dichloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895703
2-hydroxy-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907189
2-chloro-5-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18907176
4-[[3-[1-[(3-cyano-4-phenylthiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18898043

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 18896582) is 4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is CCC(Sc1cccc(NC(=O)c2ccc(C(=O)O)cc2C(=O)O)c1)C(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of 4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is BTHKKUGBEAHKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O7S/c1-3-23(25(32)28-18-10-7-16(8-11-18)15(2)30)37-20-6-4-5-19(14-20)29-24(31)21-12-9-17(26(33)34)13-22(21)27(35)36/h4-14,23H,3H2,1-2H3,(H,28,32)(H,29,31)(H,33,34)(H,35,36).
What are the key properties of 4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 520.56 g/mol, XLogP of 5.05, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-(4-acetylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18896582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).