2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

C25H22N2O6S — CID 22785292

IUPAC2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C25H22N2O6S/c1-2-33-25(32)16-7-9-17(10-8-16)26-22(28)15-34-19-13-11-18(12-14-19)27-23(29)20-5-3-4-6-21(20)24(30)31/h3-14H,2,15H2,1H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyVUQIXBKHJZOBNF-UHFFFAOYSA-N
MW478.53 g/mol
LogP4.54
Rot. Bonds9

About 2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 22785292) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID22785292
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Name2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C25H22N2O6S/c1-2-33-25(32)16-7-9-17(10-8-16)26-22(28)15-34-19-13-11-18(12-14-19)27-23(29)20-5-3-4-6-21(20)24(30)31/h3-14H,2,15H2,1H3,(H,26,28)(H,27,29)(H,30,31)
InChIKeyVUQIXBKHJZOBNF-UHFFFAOYSA-N
XLogP4.54
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

ethyl 4-[[2-[4-[(2-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 22782234
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
2-[[4-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785287
2-[[4-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785321
ethyl 4-[[2-[4-[(3-methylbenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 22782235
ethyl 4-[[2-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoate
CID 23095935
3-[[2-[4-[(2-carboxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-4-methylbenzoic acid
CID 22785327
propyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2289705
ethyl 4-[[2-[4-(cyclopropanecarbonylamino)phenyl]sulfanylacetyl]amino]benzoate
CID 19630791
2-[[4-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785281
N-[4-[2-(4-acetylanilino)-2-oxoethyl]sulfanylphenyl]-2-methylbenzamide
CID 22777041
methyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 807677

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 22785292) is 2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is CCOC(=O)c1ccc(NC(=O)CSc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is VUQIXBKHJZOBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-2-33-25(32)16-7-9-17(10-8-16)26-22(28)15-34-19-13-11-18(12-14-19)27-23(29)20-5-3-4-6-21(20)24(30)31/h3-14H,2,15H2,1H3,(H,26,28)(H,27,29)(H,30,31).
What are the key properties of 2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid?
2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 478.53 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-ethoxycarbonylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 22785292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).