1-(3-bromothiophen-2-yl)-2-pyrrolidin-1-ylpentan-1-one

C13H18BrNOS — CID 132533410

IUPAC1-(3-bromothiophen-2-yl)-2-pyrrolidin-1-ylpentan-1-one
SMILESCCCC(C(=O)c1sccc1Br)N1CCCC1
InChIInChI=1S/C13H18BrNOS/c1-2-5-11(15-7-3-4-8-15)12(16)13-10(14)6-9-17-13/h6,9,11H,2-5,7-8H2,1H3
InChIKeyXDWDPGMGIZBQFF-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.96
Rot. Bonds5

About 1-(3-bromothiophen-2-yl)-2-pyrrolidin-1-ylpentan-1-one

1-(3-bromothiophen-2-yl)-2-pyrrolidin-1-ylpentan-1-one (PubChem CID 132533410) has the molecular formula C13H18BrNOS and a molecular weight of 316.26 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-2-pyrrolidin-1-ylpentan-1-one.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-2-pyrrolidin-1-ylpentan-1-one
PubChem CID132533410
Molecular FormulaC13H18BrNOS
Molecular Weight316.26 g/mol
Exact Mass315.03
IUPAC Name1-(3-bromothiophen-2-yl)-2-pyrrolidin-1-ylpentan-1-one
SMILESCCCC(C(=O)c1sccc1Br)N1CCCC1
InChIInChI=1S/C13H18BrNOS/c1-2-5-11(15-7-3-4-8-15)12(16)13-10(14)6-9-17-13/h6,9,11H,2-5,7-8H2,1H3
InChIKeyXDWDPGMGIZBQFF-UHFFFAOYSA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-1-phenyl-2-pyrrolidin-1-ylpentan-1-one
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1-(3-bromothiophen-2-yl)-2-hydroxybutan-1-one
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carbanide;1-phenyl-2-pyrrolidin-1-ylpentan-1-one;yttrium
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4-(2-pyrrolidin-1-ylpentanoyl)benzonitrile
CID 11550626
1-(3-bromothiophen-2-yl)-2-hydroxypropan-1-one
CID 103451476
1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one
CID 11594677
methane;1-naphthalen-2-yl-2-pyrrolidin-1-ylpentan-1-one
CID 117065161
(2R)-2-amino-1-(3-bromothiophen-2-yl)propan-1-one
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CID 102144586
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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-2-pyrrolidin-1-ylpentan-1-one?
The IUPAC name of 1-(3-bromothiophen-2-yl)-2-pyrrolidin-1-ylpentan-1-one (CID 132533410) is 1-(3-bromothiophen-2-yl)-2-pyrrolidin-1-ylpentan-1-one.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-2-pyrrolidin-1-ylpentan-1-one?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-2-pyrrolidin-1-ylpentan-1-one is CCCC(C(=O)c1sccc1Br)N1CCCC1.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-2-pyrrolidin-1-ylpentan-1-one?
The InChIKey is XDWDPGMGIZBQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNOS/c1-2-5-11(15-7-3-4-8-15)12(16)13-10(14)6-9-17-13/h6,9,11H,2-5,7-8H2,1H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-2-pyrrolidin-1-ylpentan-1-one?
1-(3-bromothiophen-2-yl)-2-pyrrolidin-1-ylpentan-1-one has a molecular weight of 316.26 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-2-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 132533410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).