(E)-2-cyano-3-(4-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

C18H18N2OS — CID 787972

IUPAC(E)-2-cyano-3-(4-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C(\C#N)C(=O)NCc2cccs2)cc1
InChIInChI=1S/C18H18N2OS/c1-13(2)15-7-5-14(6-8-15)10-16(11-19)18(21)20-12-17-4-3-9-22-17/h3-10,13H,12H2,1-2H3,(H,20,21)/b16-10+
InChIKeyGBYPHIWEZSNLMU-MHWRWJLKSA-N
MW310.42 g/mol
LogP4.09
Rot. Bonds5

About (E)-2-cyano-3-(4-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-2-cyano-3-(4-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 787972) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID787972
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name(E)-2-cyano-3-(4-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCC(C)c1ccc(/C=C(\C#N)C(=O)NCc2cccs2)cc1
InChIInChI=1S/C18H18N2OS/c1-13(2)15-7-5-14(6-8-15)10-16(11-19)18(21)20-12-17-4-3-9-22-17/h3-10,13H,12H2,1-2H3,(H,20,21)/b16-10+
InChIKeyGBYPHIWEZSNLMU-MHWRWJLKSA-N
XLogP4.09
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.09
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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Related Compounds

(E)-2-cyano-3-(furan-2-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 787977
(E)-N-butyl-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7745635
(Z)-2-cyano-N-methyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 903040
(E)-2-cyano-3-(2-methoxyphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 126201597
2-cyano-N-(oxolan-2-ylmethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 3118606
(E)-2-cyano-N,3-bis(4-propan-2-ylphenyl)prop-2-enamide
CID 730579
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 94851061
2-[(Z)-(4-propan-2-ylphenyl)methylideneamino]oxy-N-(thiophen-2-ylmethyl)acetamide
CID 7702525
(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 126210855
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
N-(2-chlorophenyl)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4083791

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 787972) is (E)-2-cyano-3-(4-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is CC(C)c1ccc(/C=C(\C#N)C(=O)NCc2cccs2)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is GBYPHIWEZSNLMU-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-13(2)15-7-5-14(6-8-15)10-16(11-19)18(21)20-12-17-4-3-9-22-17/h3-10,13H,12H2,1-2H3,(H,20,21)/b16-10+.
What are the key properties of (E)-2-cyano-3-(4-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-(4-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 310.42 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-propan-2-ylphenyl)-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 787972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).