(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide

C12H12N2OS — CID 2132194

IUPAC(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1sccc1C
InChIInChI=1S/C12H12N2OS/c1-3-5-14-12(15)10(8-13)7-11-9(2)4-6-16-11/h3-4,6-7H,1,5H2,2H3,(H,14,15)/b10-7+
InChIKeyJDUPPBTUCAQRQG-JXMROGBWSA-N
MW232.31 g/mol
LogP2.27
Rot. Bonds4

About (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide

(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide (PubChem CID 2132194) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide
PubChem CID2132194
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide
SMILESC=CCNC(=O)/C(C#N)=C/c1sccc1C
InChIInChI=1S/C12H12N2OS/c1-3-5-14-12(15)10(8-13)7-11-9(2)4-6-16-11/h3-4,6-7H,1,5H2,2H3,(H,14,15)/b10-7+
InChIKeyJDUPPBTUCAQRQG-JXMROGBWSA-N
XLogP2.27
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-methyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 19183490
(E)-2-cyano-N-prop-2-enyl-3-thiophen-2-ylprop-2-enamide
CID 2688672
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
(E)-2-cyano-3-(3,4-dimethylphenyl)-N-prop-2-enylprop-2-enamide
CID 47241354
(Z)-2-cyano-3-(3-methylthiophen-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789351
(E)-2-cyano-N,N-dimethyl-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 7326891
2-cyano-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 5226150
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 958228
2-cyano-3-[3-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]phenyl]-N-prop-2-enylprop-2-enamide
CID 5199561
(Z)-2-cyano-3-(4-methoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 2133142
(E)-2-(furan-2-carbonyl)-3-(3-methylthiophen-2-yl)prop-2-enenitrile
CID 9335518

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide (CID 2132194) is (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide is C=CCNC(=O)/C(C#N)=C/c1sccc1C.
What is the InChIKey of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide?
The InChIKey is JDUPPBTUCAQRQG-JXMROGBWSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-3-5-14-12(15)10(8-13)7-11-9(2)4-6-16-11/h3-4,6-7H,1,5H2,2H3,(H,14,15)/b10-7+.
What are the key properties of (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide?
(E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide has a molecular weight of 232.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-methylthiophen-2-yl)-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 2132194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).