2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid

C18H19NO4S — CID 120692043

IUPAC2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESO=C(NCCC1CC1)c1ccccc1SCc1occc1C(=O)O
InChIInChI=1S/C18H19NO4S/c20-17(19-9-7-12-5-6-12)14-3-1-2-4-16(14)24-11-15-13(18(21)22)8-10-23-15/h1-4,8,10,12H,5-7,9,11H2,(H,19,20)(H,21,22)
InChIKeyWMZFUXXATZOIBQ-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.80
Rot. Bonds8

About 2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid

2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid (PubChem CID 120692043) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
PubChem CID120692043
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESO=C(NCCC1CC1)c1ccccc1SCc1occc1C(=O)O
InChIInChI=1S/C18H19NO4S/c20-17(19-9-7-12-5-6-12)14-3-1-2-4-16(14)24-11-15-13(18(21)22)8-10-23-15/h1-4,8,10,12H,5-7,9,11H2,(H,19,20)(H,21,22)
InChIKeyWMZFUXXATZOIBQ-UHFFFAOYSA-N
XLogP3.80
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(cyclohex-3-en-1-ylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119182148
2-[[2-(dicyclopropylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119180062
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-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119182877
2-[[2-[cyclopropylmethyl(ethyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119185074
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-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119183986
2-[[2-(spiro[2.5]octan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692334
2-(2-cyclobutylethylcarbamoyl)benzoic acid
CID 113478591
2-[[2-[ethyl(2-methylprop-2-enyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119179361

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid (CID 120692043) is 2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid is O=C(NCCC1CC1)c1ccccc1SCc1occc1C(=O)O.
What is the InChIKey of 2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is WMZFUXXATZOIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c20-17(19-9-7-12-5-6-12)14-3-1-2-4-16(14)24-11-15-13(18(21)22)8-10-23-15/h1-4,8,10,12H,5-7,9,11H2,(H,19,20)(H,21,22).
What are the key properties of 2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 120692043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).