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

C16H20N2OS — CID 6382345

IUPAC(E)-2-cyano-N-(2-methylcyclohexyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(=O)NC1CCCCC1C
InChIInChI=1S/C16H20N2OS/c1-11-5-3-4-6-14(11)18-16(19)13(10-17)9-15-12(2)7-8-20-15/h7-9,11,14H,3-6H2,1-2H3,(H,18,19)/b13-9+
InChIKeyWRISDJKAAQUUOV-UKTHLTGXSA-N
MW288.42 g/mol
LogP3.66
Rot. Bonds3

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

(E)-2-cyano-N-(2-methylcyclohexyl)-3-(3-methylthiophen-2-yl)prop-2-enamide (PubChem CID 6382345) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is (E)-2-cyano-N-(2-methylcyclohexyl)-3-(3-methylthiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2-methylcyclohexyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
PubChem CID6382345
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name(E)-2-cyano-N-(2-methylcyclohexyl)-3-(3-methylthiophen-2-yl)prop-2-enamide
SMILESCc1ccsc1/C=C(\C#N)C(=O)NC1CCCCC1C
InChIInChI=1S/C16H20N2OS/c1-11-5-3-4-6-14(11)18-16(19)13(10-17)9-15-12(2)7-8-20-15/h7-9,11,14H,3-6H2,1-2H3,(H,18,19)/b13-9+
InChIKeyWRISDJKAAQUUOV-UKTHLTGXSA-N
XLogP3.66
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.66
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)-2-cyano-N-(2-methylcyclohexyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2-methylcyclohexyl)-3-(3-methylthiophen-2-yl)prop-2-enamide (CID 6382345) is (E)-2-cyano-N-(2-methylcyclohexyl)-3-(3-methylthiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2-methylcyclohexyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2-methylcyclohexyl)-3-(3-methylthiophen-2-yl)prop-2-enamide is Cc1ccsc1/C=C(\C#N)C(=O)NC1CCCCC1C.
What is the InChIKey of (E)-2-cyano-N-(2-methylcyclohexyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
The InChIKey is WRISDJKAAQUUOV-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-11-5-3-4-6-14(11)18-16(19)13(10-17)9-15-12(2)7-8-20-15/h7-9,11,14H,3-6H2,1-2H3,(H,18,19)/b13-9+.
What are the key properties of (E)-2-cyano-N-(2-methylcyclohexyl)-3-(3-methylthiophen-2-yl)prop-2-enamide?
(E)-2-cyano-N-(2-methylcyclohexyl)-3-(3-methylthiophen-2-yl)prop-2-enamide has a molecular weight of 288.42 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2-methylcyclohexyl)-3-(3-methylthiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 6382345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).