2-(2-prop-2-enylthiophen-3-yl)-1-pyrrolidin-1-ylethanone

C13H17NOS — CID 90069198

IUPAC2-(2-prop-2-enylthiophen-3-yl)-1-pyrrolidin-1-ylethanone
SMILESC=CCc1sccc1CC(=O)N1CCCC1
InChIInChI=1S/C13H17NOS/c1-2-5-12-11(6-9-16-12)10-13(15)14-7-3-4-8-14/h2,6,9H,1,3-5,7-8,10H2
InChIKeySTLXWZIHUMZHRU-UHFFFAOYSA-N
MW235.35 g/mol
LogP2.64
Rot. Bonds4

About 2-(2-prop-2-enylthiophen-3-yl)-1-pyrrolidin-1-ylethanone

2-(2-prop-2-enylthiophen-3-yl)-1-pyrrolidin-1-ylethanone (PubChem CID 90069198) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 2-(2-prop-2-enylthiophen-3-yl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(2-prop-2-enylthiophen-3-yl)-1-pyrrolidin-1-ylethanone
PubChem CID90069198
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name2-(2-prop-2-enylthiophen-3-yl)-1-pyrrolidin-1-ylethanone
SMILESC=CCc1sccc1CC(=O)N1CCCC1
InChIInChI=1S/C13H17NOS/c1-2-5-12-11(6-9-16-12)10-13(15)14-7-3-4-8-14/h2,6,9H,1,3-5,7-8,10H2
InChIKeySTLXWZIHUMZHRU-UHFFFAOYSA-N
XLogP2.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(azocan-1-yl)-2-thiophen-3-ylethanone
CID 112769654
1-[2-(3-methylthiophen-2-yl)acetyl]piperidin-3-one
CID 115277128
2-[2-[(E)-3-phenylprop-2-enyl]phenyl]-1-piperidin-1-ylethanone
CID 67755700
2-naphthalen-1-yl-1-pyrrolidin-1-ylethanone
CID 905345
3-amino-3-(3-methylthiophen-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 116851424
2-(2-bromophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 113002935
2-(2,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 95970810
1-pyrrolidin-1-yl-2-(4-sulfanylphenyl)ethanone
CID 107019336
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1-pyrrolidin-1-yl-2-(2,4,5-trimethylphenyl)ethanone
CID 110769594
2-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95750020
2-(2-piperazin-1-ylphenyl)-1-pyrrolidin-1-ylethanone
CID 35752459

Frequently Asked Questions

What is the IUPAC name of 2-(2-prop-2-enylthiophen-3-yl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(2-prop-2-enylthiophen-3-yl)-1-pyrrolidin-1-ylethanone (CID 90069198) is 2-(2-prop-2-enylthiophen-3-yl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(2-prop-2-enylthiophen-3-yl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(2-prop-2-enylthiophen-3-yl)-1-pyrrolidin-1-ylethanone is C=CCc1sccc1CC(=O)N1CCCC1.
What is the InChIKey of 2-(2-prop-2-enylthiophen-3-yl)-1-pyrrolidin-1-ylethanone?
The InChIKey is STLXWZIHUMZHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-2-5-12-11(6-9-16-12)10-13(15)14-7-3-4-8-14/h2,6,9H,1,3-5,7-8,10H2.
What are the key properties of 2-(2-prop-2-enylthiophen-3-yl)-1-pyrrolidin-1-ylethanone?
2-(2-prop-2-enylthiophen-3-yl)-1-pyrrolidin-1-ylethanone has a molecular weight of 235.35 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-prop-2-enylthiophen-3-yl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 90069198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).