2-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid

C21H23NO4S — CID 119179308

IUPAC2-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESO=C(NCCC1=CCCCC1)c1ccccc1SCc1occc1C(=O)O
InChIInChI=1S/C21H23NO4S/c23-20(22-12-10-15-6-2-1-3-7-15)17-8-4-5-9-19(17)27-14-18-16(21(24)25)11-13-26-18/h4-6,8-9,11,13H,1-3,7,10,12,14H2,(H,22,23)(H,24,25)
InChIKeyWDPKBXSKMLMBGT-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.89
Rot. Bonds8

About 2-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid

2-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid (PubChem CID 119179308) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
PubChem CID119179308
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name2-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESO=C(NCCC1=CCCCC1)c1ccccc1SCc1occc1C(=O)O
InChIInChI=1S/C21H23NO4S/c23-20(22-12-10-15-6-2-1-3-7-15)17-8-4-5-9-19(17)27-14-18-16(21(24)25)11-13-26-18/h4-6,8-9,11,13H,1-3,7,10,12,14H2,(H,22,23)(H,24,25)
InChIKeyWDPKBXSKMLMBGT-UHFFFAOYSA-N
XLogP4.89
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692043
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 835623
2-(2-cyanophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 1313353
2-[[2-(butan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119179086
2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119182877
N-[2-(cyclohexen-1-yl)ethyl]-2-(methylamino)benzamide
CID 61377844
2-[[2-(spiro[2.5]octan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692334
2-[[2-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692212
N-[2-(cyclohexen-1-yl)ethyl]-2-phenylpropanamide
CID 71304909
2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119183986
N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-2,2-diphenylacetamide
CID 112991069
2-amino-N-[2-(cyclohexen-1-yl)ethyl]-3-methylbenzamide
CID 60682672

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid (CID 119179308) is 2-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid is O=C(NCCC1=CCCCC1)c1ccccc1SCc1occc1C(=O)O.
What is the InChIKey of 2-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is WDPKBXSKMLMBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c23-20(22-12-10-15-6-2-1-3-7-15)17-8-4-5-9-19(17)27-14-18-16(21(24)25)11-13-26-18/h4-6,8-9,11,13H,1-3,7,10,12,14H2,(H,22,23)(H,24,25).
What are the key properties of 2-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid?
2-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid has a molecular weight of 385.49 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 119179308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).