(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-methylprop-2-enamide

C9H7ClN2OS — CID 963289

IUPAC(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1ccc(Cl)s1
InChIInChI=1S/C9H7ClN2OS/c1-12-9(13)6(5-11)4-7-2-3-8(10)14-7/h2-4H,1H3,(H,12,13)/b6-4+
InChIKeySISAFMJAOUVNGN-GQCTYLIASA-N
MW226.69 g/mol
LogP2.05
Rot. Bonds2

About (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-methylprop-2-enamide

(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-methylprop-2-enamide (PubChem CID 963289) has the molecular formula C9H7ClN2OS and a molecular weight of 226.69 g/mol. Its IUPAC name is (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-methylprop-2-enamide
PubChem CID963289
Molecular FormulaC9H7ClN2OS
Molecular Weight226.69 g/mol
Exact Mass226.00
IUPAC Name(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1ccc(Cl)s1
InChIInChI=1S/C9H7ClN2OS/c1-12-9(13)6(5-11)4-7-2-3-8(10)14-7/h2-4H,1H3,(H,12,13)/b6-4+
InChIKeySISAFMJAOUVNGN-GQCTYLIASA-N
XLogP2.05
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.69
LogP ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-methylprop-2-enamide (CID 963289) is (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-methylprop-2-enamide is CNC(=O)/C(C#N)=C/c1ccc(Cl)s1.
What is the InChIKey of (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-methylprop-2-enamide?
The InChIKey is SISAFMJAOUVNGN-GQCTYLIASA-N. The full InChI is InChI=1S/C9H7ClN2OS/c1-12-9(13)6(5-11)4-7-2-3-8(10)14-7/h2-4H,1H3,(H,12,13)/b6-4+.
What are the key properties of (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-methylprop-2-enamide?
(E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-methylprop-2-enamide has a molecular weight of 226.69 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chlorothiophen-2-yl)-2-cyano-N-methylprop-2-enamide is sourced from PubChem (CID 963289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).