(3S,4S)-4-(5-chlorothiophen-2-yl)-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide

C17H19ClN2OS — CID 70890538

IUPAC(3S,4S)-4-(5-chlorothiophen-2-yl)-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)s1)c1ccccc1
InChIInChI=1S/C17H19ClN2OS/c1-11(12-5-3-2-4-6-12)20-17(21)14-10-19-9-13(14)15-7-8-16(18)22-15/h2-8,11,13-14,19H,9-10H2,1H3,(H,20,21)/t11-,13+,14+/m0/s1
InChIKeyKPGQHKSXNWOWDB-IACUBPJLSA-N
MW334.87 g/mol
LogP3.58
Rot. Bonds4

About (3S,4S)-4-(5-chlorothiophen-2-yl)-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide

(3S,4S)-4-(5-chlorothiophen-2-yl)-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide (PubChem CID 70890538) has the molecular formula C17H19ClN2OS and a molecular weight of 334.87 g/mol. Its IUPAC name is (3S,4S)-4-(5-chlorothiophen-2-yl)-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(5-chlorothiophen-2-yl)-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
PubChem CID70890538
Molecular FormulaC17H19ClN2OS
Molecular Weight334.87 g/mol
Exact Mass334.09
IUPAC Name(3S,4S)-4-(5-chlorothiophen-2-yl)-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)s1)c1ccccc1
InChIInChI=1S/C17H19ClN2OS/c1-11(12-5-3-2-4-6-12)20-17(21)14-10-19-9-13(14)15-7-8-16(18)22-15/h2-8,11,13-14,19H,9-10H2,1H3,(H,20,21)/t11-,13+,14+/m0/s1
InChIKeyKPGQHKSXNWOWDB-IACUBPJLSA-N
XLogP3.58
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-4-(3-chlorophenyl)-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 46214926
N-[(1R)-1-phenylethyl]azetidine-3-carboxamide
CID 79026254
2-(2-chlorophenyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide
CID 51291710
1-N,4-N-bis[(1S)-1-phenylethyl]cyclohexane-1,4-dicarboxamide
CID 40636599
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methylpyrrolidine-3-carboxamide
CID 81371897
5-chloro-N-[(1S)-1-phenylethyl]thiophene-2-carboxamide
CID 9330177
3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 23910468
N-(1-phenylethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119669719
(3S,4R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46216121
(3R,4S)-N-[1-(4-chlorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918884
(1S,6R)-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 103710093
N-(1-phenylethyl)piperidine-4-carboxamide
CID 2903820

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(5-chlorothiophen-2-yl)-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(5-chlorothiophen-2-yl)-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide (CID 70890538) is (3S,4S)-4-(5-chlorothiophen-2-yl)-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(5-chlorothiophen-2-yl)-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(5-chlorothiophen-2-yl)-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide is C[C@H](NC(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)s1)c1ccccc1.
What is the InChIKey of (3S,4S)-4-(5-chlorothiophen-2-yl)-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
The InChIKey is KPGQHKSXNWOWDB-IACUBPJLSA-N. The full InChI is InChI=1S/C17H19ClN2OS/c1-11(12-5-3-2-4-6-12)20-17(21)14-10-19-9-13(14)15-7-8-16(18)22-15/h2-8,11,13-14,19H,9-10H2,1H3,(H,20,21)/t11-,13+,14+/m0/s1.
What are the key properties of (3S,4S)-4-(5-chlorothiophen-2-yl)-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide?
(3S,4S)-4-(5-chlorothiophen-2-yl)-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide has a molecular weight of 334.87 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(5-chlorothiophen-2-yl)-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 70890538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).