2-(4-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone

C13H18BrNOS — CID 106982280

IUPAC2-(4-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
SMILESCC(C)C1(C(=O)Cc2cc(Br)cs2)CCNC1
InChIInChI=1S/C13H18BrNOS/c1-9(2)13(3-4-15-8-13)12(16)6-11-5-10(14)7-17-11/h5,7,9,15H,3-4,6,8H2,1-2H3
InChIKeyHVICEPIFQDGOJO-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.26
Rot. Bonds4

About 2-(4-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone

2-(4-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone (PubChem CID 106982280) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
PubChem CID106982280
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name2-(4-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
SMILESCC(C)C1(C(=O)Cc2cc(Br)cs2)CCNC1
InChIInChI=1S/C13H18BrNOS/c1-9(2)13(3-4-15-8-13)12(16)6-11-5-10(14)7-17-11/h5,7,9,15H,3-4,6,8H2,1-2H3
InChIKeyHVICEPIFQDGOJO-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-(3-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
CID 106982360
2-(4-methylphenyl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
CID 106982093
2-(2,5-dichlorophenyl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
CID 106982262
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-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cycloheptyl]ethanone
CID 79074487
3-propan-2-yl-N-(2,4,6-tribromophenyl)pyrrolidine-3-carboxamide
CID 106979653
2-(4-bromothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanone
CID 116706997
1-(3-propan-2-ylpyrrolidin-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 106982175
2-(4-bromothiophen-2-yl)-1-(2-propylpyrrolidin-2-yl)ethanone
CID 106976816
3-methyl-1-(3-propan-2-ylpyrrolidin-3-yl)but-3-en-1-one
CID 106982318
2-cyclopropyl-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone
CID 106982172

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone?
The IUPAC name of 2-(4-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone (CID 106982280) is 2-(4-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone is CC(C)C1(C(=O)Cc2cc(Br)cs2)CCNC1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone?
The InChIKey is HVICEPIFQDGOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-9(2)13(3-4-15-8-13)12(16)6-11-5-10(14)7-17-11/h5,7,9,15H,3-4,6,8H2,1-2H3.
What are the key properties of 2-(4-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone?
2-(4-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-(4-bromothiophen-2-yl)-1-(3-propan-2-ylpyrrolidin-3-yl)ethanone is sourced from PubChem (CID 106982280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).