2-[[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

C30H26N2O5S — CID 22785382

IUPAC2-[[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c2ccccc2)cc1
InChIInChI=1S/C30H26N2O5S/c1-2-37-23-16-12-21(13-17-23)32-29(34)27(20-8-4-3-5-9-20)38-24-18-14-22(15-19-24)31-28(33)25-10-6-7-11-26(25)30(35)36/h3-19,27H,2H2,1H3,(H,31,33)(H,32,34)(H,35,36)
InChIKeyUOUVRLXTEQNVIN-UHFFFAOYSA-N
MW526.61 g/mol
LogP6.51
Rot. Bonds10

About 2-[[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22785382) has the molecular formula C30H26N2O5S and a molecular weight of 526.61 g/mol. Its IUPAC name is 2-[[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID22785382
Molecular FormulaC30H26N2O5S
Molecular Weight526.61 g/mol
Exact Mass526.16
IUPAC Name2-[[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c2ccccc2)cc1
InChIInChI=1S/C30H26N2O5S/c1-2-37-23-16-12-21(13-17-23)32-29(34)27(20-8-4-3-5-9-20)38-24-18-14-22(15-19-24)31-28(33)25-10-6-7-11-26(25)30(35)36/h3-19,27H,2H2,1H3,(H,31,33)(H,32,34)(H,35,36)
InChIKeyUOUVRLXTEQNVIN-UHFFFAOYSA-N
XLogP6.51
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

2-[[4-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785363
N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 23099727
3-chloro-N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21167187
2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785348
N-[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]cyclohexanecarboxamide
CID 23098886
4-[[3-[2-(4-butoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896675
N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316518
2-[[4-[2-[(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22784848
2-phenyl-N-(4-phenylmethoxyphenyl)-2-phenylsulfanylacetamide
CID 2905293
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903501
2-[[5-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
CID 23967481
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902925

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22785382) is 2-[[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is CCOc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)c2ccccc2)cc1.
What is the InChIKey of 2-[[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is UOUVRLXTEQNVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5S/c1-2-37-23-16-12-21(13-17-23)32-29(34)27(20-8-4-3-5-9-20)38-24-18-14-22(15-19-24)31-28(33)25-10-6-7-11-26(25)30(35)36/h3-19,27H,2H2,1H3,(H,31,33)(H,32,34)(H,35,36).
What are the key properties of 2-[[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 526.61 g/mol, XLogP of 6.51, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22785382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).