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

C24H24N2O6S — CID 18896189

IUPAC6-[[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(Sc1cccc(NC(=O)C2CC=CCC2C(=O)O)c1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H24N2O6S/c1-14(22(27)25-16-9-10-20-21(12-16)32-13-31-20)33-17-6-4-5-15(11-17)26-23(28)18-7-2-3-8-19(18)24(29)30/h2-6,9-12,14,18-19H,7-8,13H2,1H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyXEKRIYYTQYCCJK-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.14
Rot. Bonds7

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

6-[[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 18896189) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is 6-[[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID18896189
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Name6-[[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(Sc1cccc(NC(=O)C2CC=CCC2C(=O)O)c1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H24N2O6S/c1-14(22(27)25-16-9-10-20-21(12-16)32-13-31-20)33-17-6-4-5-15(11-17)26-23(28)18-7-2-3-8-19(18)24(29)30/h2-6,9-12,14,18-19H,7-8,13H2,1H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyXEKRIYYTQYCCJK-UHFFFAOYSA-N
XLogP4.14
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.14
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-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896156
N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316322
6-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896180
(E)-4-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896765
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901288
6-[[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896145
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 2591470
6-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896308
N-[(E)-3-[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
CID 19311138
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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
CID 18905608

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 18896189) is 6-[[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(Sc1cccc(NC(=O)C2CC=CCC2C(=O)O)c1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 6-[[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XEKRIYYTQYCCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-14(22(27)25-16-9-10-20-21(12-16)32-13-31-20)33-17-6-4-5-15(11-17)26-23(28)18-7-2-3-8-19(18)24(29)30/h2-6,9-12,14,18-19H,7-8,13H2,1H3,(H,25,27)(H,26,28)(H,29,30).
What are the key properties of 6-[[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 468.53 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 18896189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).