4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C24H19NO7S — CID 22784713

IUPAC4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCOc1ccc(C(=O)CSc2ccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C24H19NO7S/c1-32-17-7-2-14(3-8-17)21(26)13-33-18-9-5-16(6-10-18)25-22(27)19-11-4-15(23(28)29)12-20(19)24(30)31/h2-12H,13H2,1H3,(H,25,27)(H,28,29)(H,30,31)
InChIKeyODGZOFMDXNPRSY-UHFFFAOYSA-N
MW465.48 g/mol
LogP4.32
Rot. Bonds9

About 4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 22784713) has the molecular formula C24H19NO7S and a molecular weight of 465.48 g/mol. Its IUPAC name is 4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID22784713
Molecular FormulaC24H19NO7S
Molecular Weight465.48 g/mol
Exact Mass465.09
IUPAC Name4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCOc1ccc(C(=O)CSc2ccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)cc2)cc1
InChIInChI=1S/C24H19NO7S/c1-32-17-7-2-14(3-8-17)21(26)13-33-18-9-5-16(6-10-18)25-22(27)19-11-4-15(23(28)29)12-20(19)24(30)31/h2-12H,13H2,1H3,(H,25,27)(H,28,29)(H,30,31)
InChIKeyODGZOFMDXNPRSY-UHFFFAOYSA-N
XLogP4.32
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

4-methoxy-N-(4-phenacylsulfanylphenyl)benzamide
CID 19629302
N-[4-[2-(4-methoxyphenyl)sulfanylacetyl]phenyl]benzamide
CID 8673492
4-[[4-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 22785949
4-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]benzoic acid
CID 47094711
4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896534
6-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22784698
4-[[3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18894810
4-(phenylcarbamoyl)benzene-1,3-dicarboxylic acid
CID 21240166
3,4-dimethoxy-N-[4-[2-oxo-2-(4-phenylphenyl)ethyl]sulfanylphenyl]benzamide
CID 23098281
8-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22784757
2-[[3-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18894758
N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 22778312

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 22784713) is 4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is COc1ccc(C(=O)CSc2ccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is ODGZOFMDXNPRSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO7S/c1-32-17-7-2-14(3-8-17)21(26)13-33-18-9-5-16(6-10-18)25-22(27)19-11-4-15(23(28)29)12-20(19)24(30)31/h2-12H,13H2,1H3,(H,25,27)(H,28,29)(H,30,31).
What are the key properties of 4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 465.48 g/mol, XLogP of 4.32, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 22784713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).