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

C20H21NO4S — CID 119180062

IUPAC2-[[2-(dicyclopropylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESO=C(NC(C1CC1)C1CC1)c1ccccc1SCc1occc1C(=O)O
InChIInChI=1S/C20H21NO4S/c22-19(21-18(12-5-6-12)13-7-8-13)15-3-1-2-4-17(15)26-11-16-14(20(23)24)9-10-25-16/h1-4,9-10,12-13,18H,5-8,11H2,(H,21,22)(H,23,24)
InChIKeyXWNAXLVNWWOIAQ-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.19
Rot. Bonds8

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

2-[[2-(dicyclopropylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid (PubChem CID 119180062) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[[2-(dicyclopropylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(dicyclopropylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
PubChem CID119180062
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name2-[[2-(dicyclopropylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid
SMILESO=C(NC(C1CC1)C1CC1)c1ccccc1SCc1occc1C(=O)O
InChIInChI=1S/C20H21NO4S/c22-19(21-18(12-5-6-12)13-7-8-13)15-3-1-2-4-17(15)26-11-16-14(20(23)24)9-10-25-16/h1-4,9-10,12-13,18H,5-8,11H2,(H,21,22)(H,23,24)
InChIKeyXWNAXLVNWWOIAQ-UHFFFAOYSA-N
XLogP4.19
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(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-(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
2-[2-(dicyclopropylmethylamino)-2-oxoethyl]furan-3-carboxylic acid
CID 112749030
2-[[2-[cyclopropylmethyl(ethyl)carbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119185074
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-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119179308
2-[[2-[3-(2-methoxyethoxy)azetidine-1-carbonyl]phenyl]sulfanylmethyl]furan-3-carboxylic acid
CID 119186890

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dicyclopropylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[2-(dicyclopropylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid (CID 119180062) is 2-[[2-(dicyclopropylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(dicyclopropylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[2-(dicyclopropylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid is O=C(NC(C1CC1)C1CC1)c1ccccc1SCc1occc1C(=O)O.
What is the InChIKey of 2-[[2-(dicyclopropylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
The InChIKey is XWNAXLVNWWOIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4S/c22-19(21-18(12-5-6-12)13-7-8-13)15-3-1-2-4-17(15)26-11-16-14(20(23)24)9-10-25-16/h1-4,9-10,12-13,18H,5-8,11H2,(H,21,22)(H,23,24).
What are the key properties of 2-[[2-(dicyclopropylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid?
2-[[2-(dicyclopropylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid has a molecular weight of 371.46 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dicyclopropylmethylcarbamoyl)phenyl]sulfanylmethyl]furan-3-carboxylic acid is sourced from PubChem (CID 119180062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).