2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclopentyl]acetic acid

C16H21NO3S — CID 2826326

IUPAC2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclopentyl]acetic acid
SMILESCSc1cccc(NC(=O)CC2(CC(=O)O)CCCC2)c1
InChIInChI=1S/C16H21NO3S/c1-21-13-6-4-5-12(9-13)17-14(18)10-16(11-15(19)20)7-2-3-8-16/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyNZGQMQPXRZLALG-UHFFFAOYSA-N
MW307.41 g/mol
LogP3.77
Rot. Bonds6

About 2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclopentyl]acetic acid

2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclopentyl]acetic acid (PubChem CID 2826326) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclopentyl]acetic acid
PubChem CID2826326
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclopentyl]acetic acid
SMILESCSc1cccc(NC(=O)CC2(CC(=O)O)CCCC2)c1
InChIInChI=1S/C16H21NO3S/c1-21-13-6-4-5-12(9-13)17-14(18)10-16(11-15(19)20)7-2-3-8-16/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyNZGQMQPXRZLALG-UHFFFAOYSA-N
XLogP3.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclopentyl]acetic acid (CID 2826326) is 2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclopentyl]acetic acid is CSc1cccc(NC(=O)CC2(CC(=O)O)CCCC2)c1.
What is the InChIKey of 2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclopentyl]acetic acid?
The InChIKey is NZGQMQPXRZLALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-21-13-6-4-5-12(9-13)17-14(18)10-16(11-15(19)20)7-2-3-8-16/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclopentyl]acetic acid?
2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclopentyl]acetic acid has a molecular weight of 307.41 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 2826326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).