3-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-3-oxopropanenitrile

C13H12N2OS — CID 1491246

IUPAC3-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-3-oxopropanenitrile
SMILESCc1ccc(C)n1-c1ccsc1C(=O)CC#N
InChIInChI=1S/C13H12N2OS/c1-9-3-4-10(2)15(9)11-6-8-17-13(11)12(16)5-7-14/h3-4,6,8H,5H2,1-2H3
InChIKeyYETHLXCMIGDWQO-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.25
Rot. Bonds3

About 3-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-3-oxopropanenitrile

3-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-3-oxopropanenitrile (PubChem CID 1491246) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-3-oxopropanenitrile
PubChem CID1491246
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name3-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-3-oxopropanenitrile
SMILESCc1ccc(C)n1-c1ccsc1C(=O)CC#N
InChIInChI=1S/C13H12N2OS/c1-9-3-4-10(2)15(9)11-6-8-17-13(11)12(16)5-7-14/h3-4,6,8H,5H2,1-2H3
InChIKeyYETHLXCMIGDWQO-UHFFFAOYSA-N
XLogP3.25
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_E(5)', 'substructure': 'N/A'}

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Related Compounds

3-Oxo-3-[3-(1H-pyrrol-1-yl)-2-thienyl]-propanenitrile
CID 1491223
3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thiophenecarbohydrazide
CID 2805206
3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 2741081
(E)-3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 5703518
2-[1-(2-Fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-thiophen-2-ylprop-2-enenitrile
CID 4829580
(E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-thiophen-2-ylprop-2-enenitrile
CID 6215758
(E)-2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carbonyl]-3-thiophen-2-ylprop-2-enenitrile
CID 8317261
(E)-2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carbonyl]-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 8317307
(E)-2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carbonyl]-3-thiophen-3-ylprop-2-enenitrile
CID 8317319
(E)-2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carbonyl]-3-(5-methylthiophen-2-yl)prop-2-enenitrile
CID 8317321
(Z)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-thiophen-2-ylprop-2-enenitrile
CID 92934212
3-[2-(2,5-dimethyl-1H-pyrrol-1-yl)-3-thienyl]-3-oxopropanenitrile
CID 1485050

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-3-oxopropanenitrile (CID 1491246) is 3-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-3-oxopropanenitrile is Cc1ccc(C)n1-c1ccsc1C(=O)CC#N.
What is the InChIKey of 3-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-3-oxopropanenitrile?
The InChIKey is YETHLXCMIGDWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-9-3-4-10(2)15(9)11-6-8-17-13(11)12(16)5-7-14/h3-4,6,8H,5H2,1-2H3.
What are the key properties of 3-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-3-oxopropanenitrile?
3-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-3-oxopropanenitrile has a molecular weight of 244.32 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-3-oxopropanenitrile is sourced from PubChem (CID 1491246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).