6-[[4-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C24H25N3O5S — CID 22785676

IUPAC6-[[4-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(Sc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1)C(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C24H25N3O5S/c1-14(22(29)27-20-9-5-4-8-19(20)21(25)28)33-16-12-10-15(11-13-16)26-23(30)17-6-2-3-7-18(17)24(31)32/h2-5,8-14,17-18H,6-7H2,1H3,(H2,25,28)(H,26,30)(H,27,29)(H,31,32)
InChIKeyYPROYZPDJZVZPS-UHFFFAOYSA-N
MW467.55 g/mol
LogP3.51
Rot. Bonds8

About 6-[[4-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[4-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 22785676) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is 6-[[4-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID22785676
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name6-[[4-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(Sc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1)C(=O)Nc1ccccc1C(N)=O
InChIInChI=1S/C24H25N3O5S/c1-14(22(29)27-20-9-5-4-8-19(20)21(25)28)33-16-12-10-15(11-13-16)26-23(30)17-6-2-3-7-18(17)24(31)32/h2-5,8-14,17-18H,6-7H2,1H3,(H2,25,28)(H,26,30)(H,27,29)(H,31,32)
InChIKeyYPROYZPDJZVZPS-UHFFFAOYSA-N
XLogP3.51
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[[4-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

6-[[4-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785621
6-[[3-[2-(2-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896399
(1S,6R)-6-[[4-[(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 92612106
6-[[4-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785642
6-[[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785670
2-[[(2S)-2-(4-chlorophenyl)sulfanylpropanoyl]amino]benzamide
CID 1257684
6-[[4-[1-(4-butoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785664
6-[[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896179
(1S,6S)-6-[[4-[(1S)-2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 99122256
2-[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]benzamide
CID 22782366
6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45330903
6-[[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785797

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 22785676) is 6-[[4-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(Sc1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1)C(=O)Nc1ccccc1C(N)=O.
What is the InChIKey of 6-[[4-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is YPROYZPDJZVZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-14(22(29)27-20-9-5-4-8-19(20)21(25)28)33-16-12-10-15(11-13-16)26-23(30)17-6-2-3-7-18(17)24(31)32/h2-5,8-14,17-18H,6-7H2,1H3,(H2,25,28)(H,26,30)(H,27,29)(H,31,32).
What are the key properties of 6-[[4-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 467.55 g/mol, XLogP of 3.51, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 22785676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).