2-[(2S)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone

C17H16ClNO2S — CID 95974386

IUPAC2-[(2S)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone
SMILESO=C(C[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C17H16ClNO2S/c18-13-7-5-12(6-8-13)17(21)19-9-1-3-14(19)11-15(20)16-4-2-10-22-16/h2,4-8,10,14H,1,3,9,11H2/t14-/m0/s1
InChIKeyHCZIYTPLSUPLHR-AWEZNQCLSA-N
MW333.84 g/mol
LogP4.28
Rot. Bonds4

About 2-[(2S)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone

2-[(2S)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone (PubChem CID 95974386) has the molecular formula C17H16ClNO2S and a molecular weight of 333.84 g/mol. Its IUPAC name is 2-[(2S)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone.

Molecular Properties

Compound Name2-[(2S)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone
PubChem CID95974386
Molecular FormulaC17H16ClNO2S
Molecular Weight333.84 g/mol
Exact Mass333.06
IUPAC Name2-[(2S)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone
SMILESO=C(C[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1)c1cccs1
InChIInChI=1S/C17H16ClNO2S/c18-13-7-5-12(6-8-13)17(21)19-9-1-3-14(19)11-15(20)16-4-2-10-22-16/h2,4-8,10,14H,1,3,9,11H2/t14-/m0/s1
InChIKeyHCZIYTPLSUPLHR-AWEZNQCLSA-N
XLogP4.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2368756
tert-butyl 2-(2-oxo-2-thiophen-2-ylethyl)azepane-1-carboxylate
CID 102567607
(4-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883
N-[2-chloro-5-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 119650923
2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone
CID 75425281
N-[5-[2-(aminomethyl)piperidine-1-carbonyl]-2-chlorophenyl]thiophene-2-carboxamide
CID 119468501
2-[(2S)-1-piperidin-1-ylsulfonylpyrrolidin-2-yl]-1-thiophen-2-ylethanone
CID 97340121
2-[(2R)-1-benzylazepan-2-yl]-1-thiophen-2-ylethanone
CID 99978766
1-[1-(pyridine-4-carbonyl)pyrrolidin-2-yl]propan-2-one
CID 79541349
1-phenyl-2-[(2S)-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]ethanone
CID 97041732
N-[[4-[2-(aminomethyl)piperidine-1-carbonyl]phenyl]methyl]thiophene-2-carboxamide
CID 119468196
1-[1-(3,5-dichlorobenzoyl)pyrrolidin-2-yl]propan-2-one
CID 79541789

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone?
The IUPAC name of 2-[(2S)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone (CID 95974386) is 2-[(2S)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone.
What is the SMILES notation for 2-[(2S)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone?
The canonical SMILES for 2-[(2S)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone is O=C(C[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1)c1cccs1.
What is the InChIKey of 2-[(2S)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone?
The InChIKey is HCZIYTPLSUPLHR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16ClNO2S/c18-13-7-5-12(6-8-13)17(21)19-9-1-3-14(19)11-15(20)16-4-2-10-22-16/h2,4-8,10,14H,1,3,9,11H2/t14-/m0/s1.
What are the key properties of 2-[(2S)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone?
2-[(2S)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone has a molecular weight of 333.84 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(4-chlorobenzoyl)pyrrolidin-2-yl]-1-thiophen-2-ylethanone is sourced from PubChem (CID 95974386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).