(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide

C19H20N2OS — CID 1220139

IUPAC(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCc1sc(NC(=O)/C=C/c2ccc(C(C)C)cc2)c(C#N)c1C
InChIInChI=1S/C19H20N2OS/c1-12(2)16-8-5-15(6-9-16)7-10-18(22)21-19-17(11-20)13(3)14(4)23-19/h5-10,12H,1-4H3,(H,21,22)/b10-7+
InChIKeyNYAVTQBQPCFFBE-JXMROGBWSA-N
MW324.45 g/mol
LogP5.01
Rot. Bonds4

About (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 1220139) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID1220139
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC Name(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCc1sc(NC(=O)/C=C/c2ccc(C(C)C)cc2)c(C#N)c1C
InChIInChI=1S/C19H20N2OS/c1-12(2)16-8-5-15(6-9-16)7-10-18(22)21-19-17(11-20)13(3)14(4)23-19/h5-10,12H,1-4H3,(H,21,22)/b10-7+
InChIKeyNYAVTQBQPCFFBE-JXMROGBWSA-N
XLogP5.01
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.45
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 1220139) is (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide is Cc1sc(NC(=O)/C=C/c2ccc(C(C)C)cc2)c(C#N)c1C.
What is the InChIKey of (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is NYAVTQBQPCFFBE-JXMROGBWSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-12(2)16-8-5-15(6-9-16)7-10-18(22)21-19-17(11-20)13(3)14(4)23-19/h5-10,12H,1-4H3,(H,21,22)/b10-7+.
What are the key properties of (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 324.45 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 1220139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).