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

C20H11NO2S — CID 2822241

IUPAC2-(furan-2-carbonyl)-3-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(C#Cc2ccccc2)s1)C(=O)c1ccco1
InChIInChI=1S/C20H11NO2S/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
InChIKeyXAXLAPUXXJEQFU-UHFFFAOYSA-N
MW329.38 g/mol
LogP4.53
Rot. Bonds3

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

2-(furan-2-carbonyl)-3-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile (PubChem CID 2822241) has the molecular formula C20H11NO2S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-(furan-2-carbonyl)-3-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(furan-2-carbonyl)-3-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile
PubChem CID2822241
Molecular FormulaC20H11NO2S
Molecular Weight329.38 g/mol
Exact Mass329.05
IUPAC Name2-(furan-2-carbonyl)-3-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile
SMILESN#CC(=Cc1ccc(C#Cc2ccccc2)s1)C(=O)c1ccco1
InChIInChI=1S/C20H11NO2S/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
InChIKeyXAXLAPUXXJEQFU-UHFFFAOYSA-N
XLogP4.53
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 54.53
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

3-[5-(2-phenylethynyl)thiophen-2-yl]-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 2822240
(E)-2-(furan-2-carbonyl)-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
CID 9336182
(E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 9335518
(E)-2-(furan-2-carbonyl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 9335436
(E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9336152
(E)-2-(furan-2-carbonyl)-3-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 9335956
(E)-2-(furan-2-carbonyl)-3-(2-prop-2-enoxyphenyl)prop-2-enenitrile
CID 9335898
N-[4-[(E)-2-cyano-3-(furan-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 9335339
(E)-3-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9336109
(E)-3-(3,4-dimethoxyphenyl)-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9335407
benzenesulfonate;(E)-2-(furan-2-carbonyl)-3-(1-methylpyridin-1-ium-4-yl)prop-2-enenitrile
CID 88616772
(Z)-2-(furan-2-carbonyl)-3-(pyridin-2-ylamino)prop-2-enenitrile
CID 5458906

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-carbonyl)-3-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile?
The IUPAC name of 2-(furan-2-carbonyl)-3-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile (CID 2822241) is 2-(furan-2-carbonyl)-3-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(furan-2-carbonyl)-3-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile?
The canonical SMILES for 2-(furan-2-carbonyl)-3-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile is N#CC(=Cc1ccc(C#Cc2ccccc2)s1)C(=O)c1ccco1.
What is the InChIKey of 2-(furan-2-carbonyl)-3-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile?
The InChIKey is XAXLAPUXXJEQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11NO2S/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 2-(furan-2-carbonyl)-3-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile?
2-(furan-2-carbonyl)-3-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile has a molecular weight of 329.38 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-carbonyl)-3-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2822241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).