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

C23H23NO5S — CID 22784698

IUPAC6-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(C(=O)CSc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cc1
InChIInChI=1S/C23H23NO5S/c1-29-17-10-6-15(7-11-17)21(25)14-30-18-12-8-16(9-13-18)24-22(26)19-4-2-3-5-20(19)23(27)28/h2-3,6-13,19-20H,4-5,14H2,1H3,(H,24,26)(H,27,28)
InChIKeyOJAUTVKHVQLRJX-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.28
Rot. Bonds8

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

6-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 22784698) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is 6-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID22784698
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Name6-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1ccc(C(=O)CSc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cc1
InChIInChI=1S/C23H23NO5S/c1-29-17-10-6-15(7-11-17)21(25)14-30-18-12-8-16(9-13-18)24-22(26)19-4-2-3-5-20(19)23(27)28/h2-3,6-13,19-20H,4-5,14H2,1H3,(H,24,26)(H,27,28)
InChIKeyOJAUTVKHVQLRJX-UHFFFAOYSA-N
XLogP4.28
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

6-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22784697
4-methoxy-N-(4-phenacylsulfanylphenyl)benzamide
CID 19629302
N-[4-[2-(4-methoxyphenyl)sulfanylacetyl]phenyl]benzamide
CID 8673492
(1R,6S)-6-[(4-methoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 869307
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-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785698
(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7028285
4-[(6-carboxycyclohex-3-ene-1-carbonyl)amino]benzoic acid
CID 2883124
(1S,6R)-6-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1306107
(1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795296
propan-2-yl (1R,6S)-6-[(4-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 727108
(1R,6S)-6-[(4-ethoxycarbonylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40537606

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 22784698) is 6-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is COc1ccc(C(=O)CSc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cc1.
What is the InChIKey of 6-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is OJAUTVKHVQLRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-29-17-10-6-15(7-11-17)21(25)14-30-18-12-8-16(9-13-18)24-22(26)19-4-2-3-5-20(19)23(27)28/h2-3,6-13,19-20H,4-5,14H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 6-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 425.51 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 22784698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).