(2-chloro-5-ethylthiophen-3-yl)-(3-phenylpyrrolidin-1-yl)methanone

C17H18ClNOS — CID 42643878

IUPAC(2-chloro-5-ethylthiophen-3-yl)-(3-phenylpyrrolidin-1-yl)methanone
SMILESCCc1cc(C(=O)N2CCC(c3ccccc3)C2)c(Cl)s1
InChIInChI=1S/C17H18ClNOS/c1-2-14-10-15(16(18)21-14)17(20)19-9-8-13(11-19)12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11H2,1H3
InChIKeyYZMXGQLKCAEAQL-UHFFFAOYSA-N
MW319.86 g/mol
LogP4.59
Rot. Bonds3

About (2-chloro-5-ethylthiophen-3-yl)-(3-phenylpyrrolidin-1-yl)methanone

(2-chloro-5-ethylthiophen-3-yl)-(3-phenylpyrrolidin-1-yl)methanone (PubChem CID 42643878) has the molecular formula C17H18ClNOS and a molecular weight of 319.86 g/mol. Its IUPAC name is (2-chloro-5-ethylthiophen-3-yl)-(3-phenylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-chloro-5-ethylthiophen-3-yl)-(3-phenylpyrrolidin-1-yl)methanone
PubChem CID42643878
Molecular FormulaC17H18ClNOS
Molecular Weight319.86 g/mol
Exact Mass319.08
IUPAC Name(2-chloro-5-ethylthiophen-3-yl)-(3-phenylpyrrolidin-1-yl)methanone
SMILESCCc1cc(C(=O)N2CCC(c3ccccc3)C2)c(Cl)s1
InChIInChI=1S/C17H18ClNOS/c1-2-14-10-15(16(18)21-14)17(20)19-9-8-13(11-19)12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11H2,1H3
InChIKeyYZMXGQLKCAEAQL-UHFFFAOYSA-N
XLogP4.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(2-ethylbenzoyl)pyrrolidin-3-yl]benzoic acid
CID 56915433
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
(2-fluoro-4-methylphenyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 79783331
(2-amino-5-chloro-4-pyridinyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 114922444
(5-ethyl-1H-pyrazol-3-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 136579737
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-chloro-5-ethylthiophen-3-yl)methanone;ethane
CID 143816900
(2,5-dimethylthiophen-3-yl)-(4-phenylpiperidin-1-yl)methanone
CID 24660786
(4,5-dibromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 78986133
1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]ethanone
CID 43926531
(2-bromo-5-fluorophenyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 62070029
(2,4-dichlorophenyl)-(3-phenylazepan-1-yl)methanone
CID 121130881
N-[2-(3-phenylpyrrolidine-1-carbonyl)phenyl]pentanamide
CID 43903944

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-ethylthiophen-3-yl)-(3-phenylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-chloro-5-ethylthiophen-3-yl)-(3-phenylpyrrolidin-1-yl)methanone (CID 42643878) is (2-chloro-5-ethylthiophen-3-yl)-(3-phenylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-chloro-5-ethylthiophen-3-yl)-(3-phenylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-chloro-5-ethylthiophen-3-yl)-(3-phenylpyrrolidin-1-yl)methanone is CCc1cc(C(=O)N2CCC(c3ccccc3)C2)c(Cl)s1.
What is the InChIKey of (2-chloro-5-ethylthiophen-3-yl)-(3-phenylpyrrolidin-1-yl)methanone?
The InChIKey is YZMXGQLKCAEAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNOS/c1-2-14-10-15(16(18)21-14)17(20)19-9-8-13(11-19)12-6-4-3-5-7-12/h3-7,10,13H,2,8-9,11H2,1H3.
What are the key properties of (2-chloro-5-ethylthiophen-3-yl)-(3-phenylpyrrolidin-1-yl)methanone?
(2-chloro-5-ethylthiophen-3-yl)-(3-phenylpyrrolidin-1-yl)methanone has a molecular weight of 319.86 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-ethylthiophen-3-yl)-(3-phenylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 42643878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).