6-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C23H23ClN2O5S — CID 18896248

IUPAC6-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(NC(=O)CSc2cccc(NC(=O)C3CC=CCC3C(=O)O)c2)cc1Cl
InChIInChI=1S/C23H23ClN2O5S/c1-31-20-10-9-15(12-19(20)24)25-21(27)13-32-16-6-4-5-14(11-16)26-22(28)17-7-2-3-8-18(17)23(29)30/h2-6,9-12,17-18H,7-8,13H2,1H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyLQCGQGFRZBIMAF-UHFFFAOYSA-N
MW474.97 g/mol
LogP4.68
Rot. Bonds8

About 6-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 18896248) has the molecular formula C23H23ClN2O5S and a molecular weight of 474.97 g/mol. Its IUPAC name is 6-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID18896248
Molecular FormulaC23H23ClN2O5S
Molecular Weight474.97 g/mol
Exact Mass474.10
IUPAC Name6-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(NC(=O)CSc2cccc(NC(=O)C3CC=CCC3C(=O)O)c2)cc1Cl
InChIInChI=1S/C23H23ClN2O5S/c1-31-20-10-9-15(12-19(20)24)25-21(27)13-32-16-6-4-5-14(11-16)26-22(28)17-7-2-3-8-18(17)23(29)30/h2-6,9-12,17-18H,7-8,13H2,1H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyLQCGQGFRZBIMAF-UHFFFAOYSA-N
XLogP4.68
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

6-[[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896235
6-[[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785692
6-[[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785698
6-[[3-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18898646
N-(3-chloro-4-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316669
6-[[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18898659
6-[[3-[2-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897862
N-(3-chloro-4-methoxyphenyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 51891778
N-(3-chloro-4-methoxyphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 972558
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905380
6-[[3-[2-[(6-benzyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897870
6-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785784

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 18896248) is 6-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is COc1ccc(NC(=O)CSc2cccc(NC(=O)C3CC=CCC3C(=O)O)c2)cc1Cl.
What is the InChIKey of 6-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is LQCGQGFRZBIMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O5S/c1-31-20-10-9-15(12-19(20)24)25-21(27)13-32-16-6-4-5-14(11-16)26-22(28)17-7-2-3-8-18(17)23(29)30/h2-6,9-12,17-18H,7-8,13H2,1H3,(H,25,27)(H,26,28)(H,29,30).
What are the key properties of 6-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 474.97 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 18896248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).