2-cyano-N-(2-methylphenyl)-3-[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]prop-2-enamide

C26H24N2O2S — CID 4640944

IUPAC2-cyano-N-(2-methylphenyl)-3-[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]prop-2-enamide
SMILESCc1ccc(SCCOc2ccc(C=C(C#N)C(=O)Nc3ccccc3C)cc2)cc1
InChIInChI=1S/C26H24N2O2S/c1-19-7-13-24(14-8-19)31-16-15-30-23-11-9-21(10-12-23)17-22(18-27)26(29)28-25-6-4-3-5-20(25)2/h3-14,17H,15-16H2,1-2H3,(H,28,29)
InChIKeyYAJQKLBVEDCKDF-UHFFFAOYSA-N
MW428.56 g/mol
LogP6.02
Rot. Bonds8

About 2-cyano-N-(2-methylphenyl)-3-[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]prop-2-enamide

2-cyano-N-(2-methylphenyl)-3-[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]prop-2-enamide (PubChem CID 4640944) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-cyano-N-(2-methylphenyl)-3-[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2-methylphenyl)-3-[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]prop-2-enamide
PubChem CID4640944
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name2-cyano-N-(2-methylphenyl)-3-[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]prop-2-enamide
SMILESCc1ccc(SCCOc2ccc(C=C(C#N)C(=O)Nc3ccccc3C)cc2)cc1
InChIInChI=1S/C26H24N2O2S/c1-19-7-13-24(14-8-19)31-16-15-30-23-11-9-21(10-12-23)17-22(18-27)26(29)28-25-6-4-3-5-20(25)2/h3-14,17H,15-16H2,1-2H3,(H,28,29)
InChIKeyYAJQKLBVEDCKDF-UHFFFAOYSA-N
XLogP6.02
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-N-(2-methylphenyl)-3-(4-pentoxyphenyl)prop-2-enamide
CID 7966917
(Z)-2-cyano-3-[4-(3-methylbutoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 78786079
(Z)-2-cyano-N-(2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 98859448
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 6170562
2-cyano-N-(2,4-dimethylphenyl)-3-(4-octoxyphenyl)prop-2-enamide
CID 4557148
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 26476001
(E)-2-cyano-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 39773062
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126232336
(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 19174952
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126013024
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
CID 55769108
2-cyano-N-(2-fluorophenyl)-3-(4-hexoxyphenyl)prop-2-enamide
CID 3645178

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-methylphenyl)-3-[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]prop-2-enamide?
The IUPAC name of 2-cyano-N-(2-methylphenyl)-3-[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]prop-2-enamide (CID 4640944) is 2-cyano-N-(2-methylphenyl)-3-[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2-methylphenyl)-3-[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2-methylphenyl)-3-[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]prop-2-enamide is Cc1ccc(SCCOc2ccc(C=C(C#N)C(=O)Nc3ccccc3C)cc2)cc1.
What is the InChIKey of 2-cyano-N-(2-methylphenyl)-3-[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]prop-2-enamide?
The InChIKey is YAJQKLBVEDCKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-19-7-13-24(14-8-19)31-16-15-30-23-11-9-21(10-12-23)17-22(18-27)26(29)28-25-6-4-3-5-20(25)2/h3-14,17H,15-16H2,1-2H3,(H,28,29).
What are the key properties of 2-cyano-N-(2-methylphenyl)-3-[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]prop-2-enamide?
2-cyano-N-(2-methylphenyl)-3-[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]prop-2-enamide has a molecular weight of 428.56 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2-methylphenyl)-3-[4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 4640944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).