2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-methylphenyl)prop-2-enamide

C19H18N2O2S — CID 76878218

IUPAC2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-methylphenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccccc2C)ccc1SC
InChIInChI=1S/C19H18N2O2S/c1-13-6-4-5-7-16(13)21-19(22)15(12-20)10-14-8-9-18(24-3)17(11-14)23-2/h4-11H,1-3H3,(H,21,22)
InChIKeyIALCBORPVSYBFC-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.27
Rot. Bonds5

About 2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-methylphenyl)prop-2-enamide

2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-methylphenyl)prop-2-enamide (PubChem CID 76878218) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-methylphenyl)prop-2-enamide
PubChem CID76878218
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-methylphenyl)prop-2-enamide
SMILESCOc1cc(C=C(C#N)C(=O)Nc2ccccc2C)ccc1SC
InChIInChI=1S/C19H18N2O2S/c1-13-6-4-5-7-16(13)21-19(22)15(12-20)10-14-8-9-18(24-3)17(11-14)23-2/h4-11H,1-3H3,(H,21,22)
InChIKeyIALCBORPVSYBFC-UHFFFAOYSA-N
XLogP4.27
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 2402235
2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 1266063
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582748
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 7911761
(E)-N-(2-aminophenyl)-2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 24766984
(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 1266232
N-butyl-2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)prop-2-enamide
CID 75940898
2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 3807791
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 1266254
N-(2-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 3361468
3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3561943
(E)-N-(2-chlorophenyl)-2-cyano-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 9333975

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-methylphenyl)prop-2-enamide (CID 76878218) is 2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-methylphenyl)prop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2ccccc2C)ccc1SC.
What is the InChIKey of 2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is IALCBORPVSYBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-13-6-4-5-7-16(13)21-19(22)15(12-20)10-14-8-9-18(24-3)17(11-14)23-2/h4-11H,1-3H3,(H,21,22).
What are the key properties of 2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-methylphenyl)prop-2-enamide?
2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 338.43 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(3-methoxy-4-methylsulfanylphenyl)-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 76878218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).