2-[(2-cyclopentylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid

C16H19NO3S — CID 60941402

IUPAC2-[(2-cyclopentylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)Nc1ccccc1SC1CCCC1
InChIInChI=1S/C16H19NO3S/c18-15(11-9-12(11)16(19)20)17-13-7-3-4-8-14(13)21-10-5-1-2-6-10/h3-4,7-8,10-12H,1-2,5-6,9H2,(H,17,18)(H,19,20)
InChIKeyDVJZKUPTJDTFKR-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.38
Rot. Bonds5

About 2-[(2-cyclopentylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid

2-[(2-cyclopentylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 60941402) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[(2-cyclopentylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-cyclopentylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID60941402
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name2-[(2-cyclopentylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)Nc1ccccc1SC1CCCC1
InChIInChI=1S/C16H19NO3S/c18-15(11-9-12(11)16(19)20)17-13-7-3-4-8-14(13)21-10-5-1-2-6-10/h3-4,7-8,10-12H,1-2,5-6,9H2,(H,17,18)(H,19,20)
InChIKeyDVJZKUPTJDTFKR-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyclopentylsulfanylphenyl)cyclobutanecarboxamide
CID 32562041
(2S,4S)-N-(2-cyclopentylsulfanylphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120622975
(2R)-N-(2-cyclopentylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 103795387
1-[(2-cyclopentylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075791
N-(2-cyclopentylsulfanylphenyl)-2-methylsulfanylpropanamide
CID 47327417
N-(2-cyclopentylsulfanylphenyl)-2-(methylamino)propanamide
CID 55096699
N-(2-cyclopentylsulfanylphenyl)-2-methyl-2-(methylamino)propanamide
CID 62835848
1-amino-N-(2-cyclopentylsulfanylphenyl)cyclopentane-1-carboxamide
CID 60867038
N-(2-cyclopentylsulfanylphenyl)-2-(propan-2-ylamino)acetamide
CID 60843241
(1S,5S)-N-(2-cyclopentylsulfanylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 98164257
2-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120974553
3-amino-N-(2-cyclopentylsulfanylphenyl)-3-phenylpropanamide;hydrochloride
CID 119950014

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopentylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(2-cyclopentylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 60941402) is 2-[(2-cyclopentylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(2-cyclopentylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(2-cyclopentylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)Nc1ccccc1SC1CCCC1.
What is the InChIKey of 2-[(2-cyclopentylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is DVJZKUPTJDTFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c18-15(11-9-12(11)16(19)20)17-13-7-3-4-8-14(13)21-10-5-1-2-6-10/h3-4,7-8,10-12H,1-2,5-6,9H2,(H,17,18)(H,19,20).
What are the key properties of 2-[(2-cyclopentylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid?
2-[(2-cyclopentylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopentylsulfanylphenyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 60941402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).