(3S)-3-hydroxy-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide

C18H20N2O3S — CID 56959518

IUPAC(3S)-3-hydroxy-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCc1ccc(CCNC(=O)[C@@]2(O)CCN(c3ccccc3)C2=O)s1
InChIInChI=1S/C18H20N2O3S/c1-13-7-8-15(24-13)9-11-19-16(21)18(23)10-12-20(17(18)22)14-5-3-2-4-6-14/h2-8,23H,9-12H2,1H3,(H,19,21)/t18-/m0/s1
InChIKeyNFUYJRPJQHPWDS-SFHVURJKSA-N
MW344.44 g/mol
LogP1.88
Rot. Bonds5

About (3S)-3-hydroxy-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide

(3S)-3-hydroxy-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 56959518) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is (3S)-3-hydroxy-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-hydroxy-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID56959518
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name(3S)-3-hydroxy-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCc1ccc(CCNC(=O)[C@@]2(O)CCN(c3ccccc3)C2=O)s1
InChIInChI=1S/C18H20N2O3S/c1-13-7-8-15(24-13)9-11-19-16(21)18(23)10-12-20(17(18)22)14-5-3-2-4-6-14/h2-8,23H,9-12H2,1H3,(H,19,21)/t18-/m0/s1
InChIKeyNFUYJRPJQHPWDS-SFHVURJKSA-N
XLogP1.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-3-hydroxy-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide (CID 56959518) is (3S)-3-hydroxy-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-3-hydroxy-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-3-hydroxy-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide is Cc1ccc(CCNC(=O)[C@@]2(O)CCN(c3ccccc3)C2=O)s1.
What is the InChIKey of (3S)-3-hydroxy-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is NFUYJRPJQHPWDS-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13-7-8-15(24-13)9-11-19-16(21)18(23)10-12-20(17(18)22)14-5-3-2-4-6-14/h2-8,23H,9-12H2,1H3,(H,19,21)/t18-/m0/s1.
What are the key properties of (3S)-3-hydroxy-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide?
(3S)-3-hydroxy-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-N-[2-(5-methylthiophen-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 56959518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).