(E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile

C13H9NO2S — CID 9335518

IUPAC(E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
SMILESCc1ccsc1/C=C(\C#N)C(=O)c1ccco1
InChIInChI=1S/C13H9NO2S/c1-9-4-6-17-12(9)7-10(8-14)13(15)11-3-2-5-16-11/h2-7H,1H3/b10-7+
InChIKeyGAYORUZNBHFASL-JXMROGBWSA-N
MW243.29 g/mol
LogP3.44
Rot. Bonds3

About (E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile

(E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile (PubChem CID 9335518) has the molecular formula C13H9NO2S and a molecular weight of 243.29 g/mol. Its IUPAC name is (E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
PubChem CID9335518
Molecular FormulaC13H9NO2S
Molecular Weight243.29 g/mol
Exact Mass243.04
IUPAC Name(E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
SMILESCc1ccsc1/C=C(\C#N)C(=O)c1ccco1
InChIInChI=1S/C13H9NO2S/c1-9-4-6-17-12(9)7-10(8-14)13(15)11-3-2-5-16-11/h2-7H,1H3/b10-7+
InChIKeyGAYORUZNBHFASL-JXMROGBWSA-N
XLogP3.44
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 53.44
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'}

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Related Compounds

2-cyano-N-(furan-2-ylmethyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 2876439
(E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 708134
(Z)-2-cyano-N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 19183490
(E)-2-cyano-N,N-dimethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 7326891
2-(2-methyl-1H-indole-3-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 3884796
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide
CID 2132194
N-[4-[(E)-2-cyano-3-(furan-2-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 9335339
(E)-2-(furan-2-carbonyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 9335552
(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
2-(furan-2-carbonyl)-3-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-enenitrile
CID 2822241
(E)-3-[4-(cyanomethoxy)phenyl]-2-(furan-2-carbonyl)prop-2-enenitrile
CID 9336152

Frequently Asked Questions

What is the IUPAC name of (E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile (CID 9335518) is (E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile is Cc1ccsc1/C=C(\C#N)C(=O)c1ccco1.
What is the InChIKey of (E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile?
The InChIKey is GAYORUZNBHFASL-JXMROGBWSA-N. The full InChI is InChI=1S/C13H9NO2S/c1-9-4-6-17-12(9)7-10(8-14)13(15)11-3-2-5-16-11/h2-7H,1H3/b10-7+.
What are the key properties of (E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile?
(E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile has a molecular weight of 243.29 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile is sourced from PubChem (CID 9335518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).