3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile

C20H11NOS2 — CID 2822240

IUPAC3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(C#Cc2ccccc2)s1)C(=O)c1cccs1
InChIInChI=1S/C20H11NOS2/c21-14-16(20(22)19-7-4-12-23-19)13-18-11-10-17(24-18)9-8-15-5-2-1-3-6-15/h1-7,10-13H
InChIKeyJTDIMFIRMMUSMZ-UHFFFAOYSA-N
MW345.45 g/mol
LogP5.00
Rot. Bonds3

About 3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile

3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile (PubChem CID 2822240) has the molecular formula C20H11NOS2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile
PubChem CID2822240
Molecular FormulaC20H11NOS2
Molecular Weight345.45 g/mol
Exact Mass345.03
IUPAC Name3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(C#Cc2ccccc2)s1)C(=O)c1cccs1
InChIInChI=1S/C20H11NOS2/c21-14-16(20(22)19-7-4-12-23-19)13-18-11-10-17(24-18)9-8-15-5-2-1-3-6-15/h1-7,10-13H
InChIKeyJTDIMFIRMMUSMZ-UHFFFAOYSA-N
XLogP5.00
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(furan-2-carbonyl)-3-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile
CID 2822241
(E)-3-(1-phenylpyrazol-4-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9335058
(E)-3-(4-anilinophenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 9045427
(Z)-3-(3-phenoxythiophen-2-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 20849802
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 47448695
methyl 4-(2-cyano-3-oxo-3-thiophen-2-ylprop-1-enyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2822591
(E)-3-(pyrimidin-2-ylamino)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 2819157
(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl chloride
CID 15335281
1-phenyl-2-thiophen-2-ylethane-1,2-dione
CID 2175267
(E)-2-cyano-N-[[(E)-2-cyano-3-thiophen-2-ylprop-2-enoyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 10739641
2,5-bis(2,2-dithiophen-2-ylethenyl)thiophene
CID 102204980
(2Z)-2-hydrazinylidene-3-oxo-3-thiophen-2-ylpropanenitrile
CID 177341652

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile (CID 2822240) is 3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile is N#CC(=Cc1ccc(C#Cc2ccccc2)s1)C(=O)c1cccs1.
What is the InChIKey of 3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile?
The InChIKey is JTDIMFIRMMUSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NOS2/c21-14-16(20(22)19-7-4-12-23-19)13-18-11-10-17(24-18)9-8-15-5-2-1-3-6-15/h1-7,10-13H.
What are the key properties of 3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile?
3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile has a molecular weight of 345.45 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 2822240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).