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

C17H19NO4S — CID 119179086

IUPAC2-[[2-(butan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESCCC(C)NC(=O)c1ccccc1SCc1occc1C(=O)O
InChIInChI=1S/C17H19NO4S/c1-3-11(2)18-16(19)13-6-4-5-7-15(13)23-10-14-12(17(20)21)8-9-22-14/h4-9,11H,3,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyAQVILOISEMNQHX-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.80
Rot. Bonds7

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

2-[[2-(butan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid (PubChem CID 119179086) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[[2-(butan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(butan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
PubChem CID119179086
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-[[2-(butan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESCCC(C)NC(=O)c1ccccc1SCc1occc1C(=O)O
InChIInChI=1S/C17H19NO4S/c1-3-11(2)18-16(19)13-6-4-5-7-15(13)23-10-14-12(17(20)21)8-9-22-14/h4-9,11H,3,10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyAQVILOISEMNQHX-UHFFFAOYSA-N
XLogP3.80
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(dicyclopropylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119180062
2-[[2-[1-(oxan-4-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692212
N-butan-2-yl-2-(thiophen-2-ylmethylsulfanyl)benzamide
CID 43044656
2-[[2-(3-methylsulfonylpropylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119181851
2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid
CID 43244832
2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692043
2-[[2-(cyclohex-3-en-1-ylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119182148
2-[[2-[ethyl(2-methylprop-2-enyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119179361
2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119182877
N-[(2R)-butan-2-yl]-2-(cyanomethylsulfanyl)benzamide
CID 94336055
N-butan-2-yl-2-(cyanomethylsulfanyl)benzamide
CID 47004681
2-[[2-[cyclopropylmethyl(ethyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119185074

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(butan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[2-(butan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid (CID 119179086) is 2-[[2-(butan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(butan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[2-(butan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid is CCC(C)NC(=O)c1ccccc1SCc1occc1C(=O)O.
What is the InChIKey of 2-[[2-(butan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is AQVILOISEMNQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-3-11(2)18-16(19)13-6-4-5-7-15(13)23-10-14-12(17(20)21)8-9-22-14/h4-9,11H,3,10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[[2-(butan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
2-[[2-(butan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(butan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 119179086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).