2-(3-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone

C13H18BrNOS — CID 106982360

IUPAC2-(3-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
SMILESCC(C)C1(C(=O)Cc2sccc2Br)CCNC1
InChIInChI=1S/C13H18BrNOS/c1-9(2)13(4-5-15-8-13)12(16)7-11-10(14)3-6-17-11/h3,6,9,15H,4-5,7-8H2,1-2H3
InChIKeyMTTHADOSIPOJCG-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.26
Rot. Bonds4

About 2-(3-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone

2-(3-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone (PubChem CID 106982360) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
PubChem CID106982360
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name2-(3-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
SMILESCC(C)C1(C(=O)Cc2sccc2Br)CCNC1
InChIInChI=1S/C13H18BrNOS/c1-9(2)13(4-5-15-8-13)12(16)7-11-10(14)3-6-17-11/h3,6,9,15H,4-5,7-8H2,1-2H3
InChIKeyMTTHADOSIPOJCG-UHFFFAOYSA-N
XLogP3.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
CID 106982280
2-(3-bromothiophen-2-yl)-1-(3-ethylpiperidin-3-yl)ethanone
CID 116568661
2-(4-methyl-1,3-thiazol-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
CID 106982126
2-(4-methylphenyl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
CID 106982093
2-(3-bromothiophen-2-yl)-1-(2-methylpyrrolidin-2-yl)ethanone
CID 116580567
2-(3-bromothiophen-2-yl)-1-(1-hydroxycyclohexyl)ethanone
CID 103449535
2-(3-bromothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone
CID 116750399
2-(2,5-difluorophenyl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
CID 106982096
2-(3-methylphenyl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
CID 106982052
2-(2,5-dichlorophenyl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
CID 106982262
2-(3-bromothiophen-2-yl)-1-[1-(diethylamino)cyclopentyl]ethanone
CID 79070320
2-(3-bromothiophen-2-yl)-1-(3,5-dimethyl-1-adamantyl)ethanone
CID 79995869

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone?
The IUPAC name of 2-(3-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone (CID 106982360) is 2-(3-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone is CC(C)C1(C(=O)Cc2sccc2Br)CCNC1.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone?
The InChIKey is MTTHADOSIPOJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-9(2)13(4-5-15-8-13)12(16)7-11-10(14)3-6-17-11/h3,6,9,15H,4-5,7-8H2,1-2H3.
What are the key properties of 2-(3-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone?
2-(3-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone has a molecular weight of 316.26 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone is sourced from PubChem (CID 106982360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).