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

C24H26N2O5S — CID 22785731

IUPAC6-[[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOc1ccccc1NC(=O)CSc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1
InChIInChI=1S/C24H26N2O5S/c1-2-31-21-10-6-5-9-20(21)26-22(27)15-32-17-13-11-16(12-14-17)25-23(28)18-7-3-4-8-19(18)24(29)30/h3-6,9-14,18-19H,2,7-8,15H2,1H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyUQSWRFBNLRIGOP-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.42
Rot. Bonds9

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

6-[[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 22785731) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 g/mol. Its IUPAC name is 6-[[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID22785731
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
IUPAC Name6-[[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOc1ccccc1NC(=O)CSc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1
InChIInChI=1S/C24H26N2O5S/c1-2-31-21-10-6-5-9-20(21)26-22(27)15-32-17-13-11-16(12-14-17)25-23(28)18-7-3-4-8-19(18)24(29)30/h3-6,9-14,18-19H,2,7-8,15H2,1H3,(H,25,28)(H,26,27)(H,29,30)
InChIKeyUQSWRFBNLRIGOP-UHFFFAOYSA-N
XLogP4.42
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785698
6-[[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785692
6-[[3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896235
6-[[4-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 19713144
6-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22784698
(1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94184974
(1S,6S)-6-[[4-ethoxy-3-(hydroxymethyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94381179
6-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896248
6-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22784697
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606
6-[[4-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 19713149
6-[[4-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22784567

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 22785731) is 6-[[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCOc1ccccc1NC(=O)CSc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1.
What is the InChIKey of 6-[[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UQSWRFBNLRIGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-2-31-21-10-6-5-9-20(21)26-22(27)15-32-17-13-11-16(12-14-17)25-23(28)18-7-3-4-8-19(18)24(29)30/h3-6,9-14,18-19H,2,7-8,15H2,1H3,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 6-[[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 454.55 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 22785731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).