6-[[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C25H28N2O6S — CID 18896156

IUPAC6-[[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc(NC(=O)C(C)Sc2cccc(NC(=O)C3CC=CCC3C(=O)O)c2)cc(OC)c1
InChIInChI=1S/C25H28N2O6S/c1-15(23(28)27-17-11-18(32-2)14-19(12-17)33-3)34-20-8-6-7-16(13-20)26-24(29)21-9-4-5-10-22(21)25(30)31/h4-8,11-15,21-22H,9-10H2,1-3H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyPXUQZXPTUOZNOM-UHFFFAOYSA-N
MW484.57 g/mol
LogP4.43
Rot. Bonds9

About 6-[[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 18896156) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is 6-[[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID18896156
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Name6-[[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc(NC(=O)C(C)Sc2cccc(NC(=O)C3CC=CCC3C(=O)O)c2)cc(OC)c1
InChIInChI=1S/C25H28N2O6S/c1-15(23(28)27-17-11-18(32-2)14-19(12-17)33-3)34-20-8-6-7-16(13-20)26-24(29)21-9-4-5-10-22(21)25(30)31/h4-8,11-15,21-22H,9-10H2,1-3H3,(H,26,29)(H,27,28)(H,30,31)
InChIKeyPXUQZXPTUOZNOM-UHFFFAOYSA-N
XLogP4.43
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896179
6-[[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896189
6-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896180
6-[[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896145
6-[[3-[1-[[3-methoxycarbonyl-4-(4-methylphenyl)thiophen-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897841
6-[[3-[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18895188
N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316292
6-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896308
N-[3-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901270
6-[[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785664
6-[[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785670
(2S)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 26649421

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 18896156) is 6-[[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is COc1cc(NC(=O)C(C)Sc2cccc(NC(=O)C3CC=CCC3C(=O)O)c2)cc(OC)c1.
What is the InChIKey of 6-[[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is PXUQZXPTUOZNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-15(23(28)27-17-11-18(32-2)14-19(12-17)33-3)34-20-8-6-7-16(13-20)26-24(29)21-9-4-5-10-22(21)25(30)31/h4-8,11-15,21-22H,9-10H2,1-3H3,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 6-[[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 484.57 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 18896156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).