3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile

C14H12N2OS — CID 2741081

IUPAC3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESCc1cc(C)c(C=C(C#N)C(=O)c2cccs2)[nH]1
InChIInChI=1S/C14H12N2OS/c1-9-6-10(2)16-12(9)7-11(8-15)14(17)13-4-3-5-18-13/h3-7,16H,1-2H3
InChIKeyLSSUNRGUYUVYQE-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.48
Rot. Bonds3

About 3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile

3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile (PubChem CID 2741081) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
PubChem CID2741081
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESCc1cc(C)c(C=C(C#N)C(=O)c2cccs2)[nH]1
InChIInChI=1S/C14H12N2OS/c1-9-6-10(2)16-12(9)7-11(8-15)14(17)13-4-3-5-18-13/h3-7,16H,1-2H3
InChIKeyLSSUNRGUYUVYQE-UHFFFAOYSA-N
XLogP3.48
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-5-[4-(thien-2-ylcarbonyl)phenyl]-1H-pyrrole-2-carbonitrile
CID 24987375
(E)-3-(2-phenyl-1H-indol-3-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 122190054
4,6-Dimethyl-2-(2-oxo-2-thiophen-2-ylethyl)sulfanylpyridine-3-carbonitrile
CID 685878
3-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-3-oxopropanenitrile
CID 1491246
(2E)-3-(2,5-dimethylpyrrol-3-yl)-2-cyano-N-(2-thienylmethyl)prop-2-enamide
CID 5767304
1-(2,4-dimethyl-5-thiophen-3-yl-1H-pyrrol-3-yl)ethanone
CID 168293387
3-[5-(4-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one
CID 134849442
3-[5-(2-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one
CID 134849858
3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-1-thiophen-2-ylprop-2-yn-1-one
CID 134849859
(E)-3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 5703518
(2z)-3-(4,5,6,7-Tetrahydro-1h-indol-2-yl)-1-(2-thienyl)-3-phenylprop-2-en-1-one
CID 12077619
3-Acetyl-2,5-dithienylpyrrole
CID 19940135

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile (CID 2741081) is 3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile is Cc1cc(C)c(C=C(C#N)C(=O)c2cccs2)[nH]1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The InChIKey is LSSUNRGUYUVYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c1-9-6-10(2)16-12(9)7-11(8-15)14(17)13-4-3-5-18-13/h3-7,16H,1-2H3.
What are the key properties of 3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile?
3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile has a molecular weight of 256.33 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrrol-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 2741081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).