2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid

C21H23NO4S — CID 119182877

IUPAC2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESO=C(NCC1CC2CCC1C2)c1ccccc1SCc1occc1C(=O)O
InChIInChI=1S/C21H23NO4S/c23-20(22-11-15-10-13-5-6-14(15)9-13)17-3-1-2-4-19(17)27-12-18-16(21(24)25)7-8-26-18/h1-4,7-8,13-15H,5-6,9-12H2,(H,22,23)(H,24,25)
InChIKeyJWANKFQEKBOCKA-UHFFFAOYSA-N
MW385.49 g/mol
LogP4.44
Rot. Bonds7

About 2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid

2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid (PubChem CID 119182877) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
PubChem CID119182877
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESO=C(NCC1CC2CCC1C2)c1ccccc1SCc1occc1C(=O)O
InChIInChI=1S/C21H23NO4S/c23-20(22-11-15-10-13-5-6-14(15)9-13)17-3-1-2-4-19(17)27-12-18-16(21(24)25)7-8-26-18/h1-4,7-8,13-15H,5-6,9-12H2,(H,22,23)(H,24,25)
InChIKeyJWANKFQEKBOCKA-UHFFFAOYSA-N
XLogP4.44
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid with MolForge

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Related Compounds

2-[[2-(cyclohex-3-en-1-ylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119182148
2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692043
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-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692212
2-[[2-(3-methylsulfonylpropylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119181851
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-(spiro[2.5]octan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692334
2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119183986
2-amino-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-phenylacetamide
CID 55232631
1-N-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-N-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]benzene-1,3-dicarboxamide
CID 98155306

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid (CID 119182877) is 2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid is O=C(NCC1CC2CCC1C2)c1ccccc1SCc1occc1C(=O)O.
What is the InChIKey of 2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is JWANKFQEKBOCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c23-20(22-11-15-10-13-5-6-14(15)9-13)17-3-1-2-4-19(17)27-12-18-16(21(24)25)7-8-26-18/h1-4,7-8,13-15H,5-6,9-12H2,(H,22,23)(H,24,25).
What are the key properties of 2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid has a molecular weight of 385.49 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 119182877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).