2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid

C19H21NO4S — CID 119183986

IUPAC2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESCN(CC1CCC1)C(=O)c1ccccc1SCc1occc1C(=O)O
InChIInChI=1S/C19H21NO4S/c1-20(11-13-5-4-6-13)18(21)15-7-2-3-8-17(15)25-12-16-14(19(22)23)9-10-24-16/h2-3,7-10,13H,4-6,11-12H2,1H3,(H,22,23)
InChIKeyXGPRPGNTMLYCNI-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.14
Rot. Bonds7

About 2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid

2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid (PubChem CID 119183986) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
PubChem CID119183986
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESCN(CC1CCC1)C(=O)c1ccccc1SCc1occc1C(=O)O
InChIInChI=1S/C19H21NO4S/c1-20(11-13-5-4-6-13)18(21)15-7-2-3-8-17(15)25-12-16-14(19(22)23)9-10-24-16/h2-3,7-10,13H,4-6,11-12H2,1H3,(H,22,23)
InChIKeyXGPRPGNTMLYCNI-UHFFFAOYSA-N
XLogP4.14
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[cyclopropylmethyl(ethyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119185074
2-[[2-(2-cyclopropylethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692043
2-[[2-[ethyl(2-methylprop-2-enyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119179361
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
2-[[2-(butan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119179086
2-[[2-(3-methylsulfonylpropylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119181851
2-[[2-[3-(2-methoxyethoxy)azetidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119186890
2-[(3-ethoxycarbonylfuran-2-yl)methylsulfanyl]benzoic acid
CID 43244832
2-[[2-(2,2,6-trimethylmorpholine-4-carbonyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119182395
2-[[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119182877
2-[[2-(spiro[2.5]octan-2-ylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 120692334

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid (CID 119183986) is 2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid is CN(CC1CCC1)C(=O)c1ccccc1SCc1occc1C(=O)O.
What is the InChIKey of 2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is XGPRPGNTMLYCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-20(11-13-5-4-6-13)18(21)15-7-2-3-8-17(15)25-12-16-14(19(22)23)9-10-24-16/h2-3,7-10,13H,4-6,11-12H2,1H3,(H,22,23).
What are the key properties of 2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid?
2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid has a molecular weight of 359.45 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[cyclobutylmethyl(methyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 119183986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).