2-(4-bromo-5-methylthiophen-2-yl)-2-chloro-1-pyrrolidin-1-ylethanone

C11H13BrClNOS — CID 102844195

IUPAC2-(4-bromo-5-methylthiophen-2-yl)-2-chloro-1-pyrrolidin-1-ylethanone
SMILESCc1sc(C(Cl)C(=O)N2CCCC2)cc1Br
InChIInChI=1S/C11H13BrClNOS/c1-7-8(12)6-9(16-7)10(13)11(15)14-4-2-3-5-14/h6,10H,2-5H2,1H3
InChIKeyDXHVHVLHAYTWQQ-UHFFFAOYSA-N
MW322.66 g/mol
LogP3.72
Rot. Bonds2

About 2-(4-bromo-5-methylthiophen-2-yl)-2-chloro-1-pyrrolidin-1-ylethanone

2-(4-bromo-5-methylthiophen-2-yl)-2-chloro-1-pyrrolidin-1-ylethanone (PubChem CID 102844195) has the molecular formula C11H13BrClNOS and a molecular weight of 322.66 g/mol. Its IUPAC name is 2-(4-bromo-5-methylthiophen-2-yl)-2-chloro-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-bromo-5-methylthiophen-2-yl)-2-chloro-1-pyrrolidin-1-ylethanone
PubChem CID102844195
Molecular FormulaC11H13BrClNOS
Molecular Weight322.66 g/mol
Exact Mass320.96
IUPAC Name2-(4-bromo-5-methylthiophen-2-yl)-2-chloro-1-pyrrolidin-1-ylethanone
SMILESCc1sc(C(Cl)C(=O)N2CCCC2)cc1Br
InChIInChI=1S/C11H13BrClNOS/c1-7-8(12)6-9(16-7)10(13)11(15)14-4-2-3-5-14/h6,10H,2-5H2,1H3
InChIKeyDXHVHVLHAYTWQQ-UHFFFAOYSA-N
XLogP3.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.66
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-2-(4,5-dibromothiophen-2-yl)-1-pyrrolidin-1-ylethanone
CID 102844193
2-(4-bromo-5-methylthiophen-2-yl)-2-chloro-N,N-dimethylacetamide
CID 102844189
2-chloro-2-(3,5-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 62225924
2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 55047866
3-(4-bromo-5-methylthiophen-2-yl)-3-piperidin-1-ylpropanoic acid
CID 102844853
2-(4-bromo-5-methylthiophen-2-yl)-2-hydroxyacetamide
CID 102843536
1-(azepan-1-yl)-2-chloro-2-(3-methylthiophen-2-yl)ethanone
CID 55047727
1-(azepan-1-yl)-2-chloro-2-(2,5-dimethylphenyl)ethanone
CID 62224830
2-chloro-1-pyrrolidin-1-yl-2-(2,4,6-trimethoxyphenyl)ethanone
CID 62224814
2-(4-bromo-5-methylthiophen-2-yl)-2-piperidin-1-ylacetonitrile
CID 102843232
2-(azocan-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102838255
(1R)-1-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102839149

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-2-chloro-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(4-bromo-5-methylthiophen-2-yl)-2-chloro-1-pyrrolidin-1-ylethanone (CID 102844195) is 2-(4-bromo-5-methylthiophen-2-yl)-2-chloro-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(4-bromo-5-methylthiophen-2-yl)-2-chloro-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(4-bromo-5-methylthiophen-2-yl)-2-chloro-1-pyrrolidin-1-ylethanone is Cc1sc(C(Cl)C(=O)N2CCCC2)cc1Br.
What is the InChIKey of 2-(4-bromo-5-methylthiophen-2-yl)-2-chloro-1-pyrrolidin-1-ylethanone?
The InChIKey is DXHVHVLHAYTWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNOS/c1-7-8(12)6-9(16-7)10(13)11(15)14-4-2-3-5-14/h6,10H,2-5H2,1H3.
What are the key properties of 2-(4-bromo-5-methylthiophen-2-yl)-2-chloro-1-pyrrolidin-1-ylethanone?
2-(4-bromo-5-methylthiophen-2-yl)-2-chloro-1-pyrrolidin-1-ylethanone has a molecular weight of 322.66 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methylthiophen-2-yl)-2-chloro-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 102844195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).