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

C17H18N2O3S — CID 56960811

IUPAC(3S)-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@@]2(O)CCN(c3ccccc3)C2=O)s1
InChIInChI=1S/C17H18N2O3S/c1-12-7-8-14(23-12)11-18-15(20)17(22)9-10-19(16(17)21)13-5-3-2-4-6-13/h2-8,22H,9-11H2,1H3,(H,18,20)/t17-/m0/s1
InChIKeyLEJHNBAHHJQOES-KRWDZBQOSA-N
MW330.41 g/mol
LogP1.84
Rot. Bonds4

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

(3S)-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 56960811) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is (3S)-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID56960811
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name(3S)-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@@]2(O)CCN(c3ccccc3)C2=O)s1
InChIInChI=1S/C17H18N2O3S/c1-12-7-8-14(23-12)11-18-15(20)17(22)9-10-19(16(17)21)13-5-3-2-4-6-13/h2-8,22H,9-11H2,1H3,(H,18,20)/t17-/m0/s1
InChIKeyLEJHNBAHHJQOES-KRWDZBQOSA-N
XLogP1.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 51.84
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-[(5-methylthiophen-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide (CID 56960811) is (3S)-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide is Cc1ccc(CNC(=O)[C@@]2(O)CCN(c3ccccc3)C2=O)s1.
What is the InChIKey of (3S)-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is LEJHNBAHHJQOES-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12-7-8-14(23-12)11-18-15(20)17(22)9-10-19(16(17)21)13-5-3-2-4-6-13/h2-8,22H,9-11H2,1H3,(H,18,20)/t17-/m0/s1.
What are the key properties of (3S)-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide?
(3S)-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 330.41 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 56960811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).