2-[[2-(cyclohex-3-en-1-ylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid

C20H21NO4S — CID 119182148

IUPAC2-[[2-(cyclohex-3-en-1-ylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESO=C(NCC1CC=CCC1)c1ccccc1SCc1occc1C(=O)O
InChIInChI=1S/C20H21NO4S/c22-19(21-12-14-6-2-1-3-7-14)16-8-4-5-9-18(16)26-13-17-15(20(23)24)10-11-25-17/h1-2,4-5,8-11,14H,3,6-7,12-13H2,(H,21,22)(H,23,24)
InChIKeyQQORYOQDFRPDAR-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.36
Rot. Bonds7

About 2-[[2-(cyclohex-3-en-1-ylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid

2-[[2-(cyclohex-3-en-1-ylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid (PubChem CID 119182148) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[[2-(cyclohex-3-en-1-ylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(cyclohex-3-en-1-ylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
PubChem CID119182148
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name2-[[2-(cyclohex-3-en-1-ylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESO=C(NCC1CC=CCC1)c1ccccc1SCc1occc1C(=O)O
InChIInChI=1S/C20H21NO4S/c22-19(21-12-14-6-2-1-3-7-14)16-8-4-5-9-18(16)26-13-17-15(20(23)24)10-11-25-17/h1-2,4-5,8-11,14H,3,6-7,12-13H2,(H,21,22)(H,23,24)
InChIKeyQQORYOQDFRPDAR-UHFFFAOYSA-N
XLogP4.36
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692043
2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119182877
2-[[2-(dicyclopropylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119180062
2-[[2-(butan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119179086
2-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119179308
2-[[2-[cyclopropylmethyl(ethyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119185074
2-[[2-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692212
2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119183986
2-[[2-(3-methylsulfonylpropylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119181851
2-bromo-N-(cyclohex-3-en-1-ylmethyl)benzamide
CID 47436865
2-[[2-(spiro[2.5]octan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692334
N-(cyclohex-3-en-1-ylmethyl)-2-(propylamino)benzamide
CID 63108480

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclohex-3-en-1-ylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[2-(cyclohex-3-en-1-ylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid (CID 119182148) is 2-[[2-(cyclohex-3-en-1-ylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(cyclohex-3-en-1-ylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[2-(cyclohex-3-en-1-ylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid is O=C(NCC1CC=CCC1)c1ccccc1SCc1occc1C(=O)O.
What is the InChIKey of 2-[[2-(cyclohex-3-en-1-ylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is QQORYOQDFRPDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c22-19(21-12-14-6-2-1-3-7-14)16-8-4-5-9-18(16)26-13-17-15(20(23)24)10-11-25-17/h1-2,4-5,8-11,14H,3,6-7,12-13H2,(H,21,22)(H,23,24).
What are the key properties of 2-[[2-(cyclohex-3-en-1-ylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
2-[[2-(cyclohex-3-en-1-ylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid has a molecular weight of 371.46 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclohex-3-en-1-ylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 119182148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).