(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide

C25H23N3OS — CID 108857060

IUPAC(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
SMILESCc1cc(C)c(N/C=C(/C#N)C(=O)Nc2ccccc2Sc2ccccc2)c(C)c1
InChIInChI=1S/C25H23N3OS/c1-17-13-18(2)24(19(3)14-17)27-16-20(15-26)25(29)28-22-11-7-8-12-23(22)30-21-9-5-4-6-10-21/h4-14,16,27H,1-3H3,(H,28,29)/b20-16-
InChIKeyOQVOZNVXLZSAMF-SILNSSARSA-N
MW413.55 g/mol
LogP6.22
Rot. Bonds6

About (Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide

(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide (PubChem CID 108857060) has the molecular formula C25H23N3OS and a molecular weight of 413.55 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
PubChem CID108857060
Molecular FormulaC25H23N3OS
Molecular Weight413.55 g/mol
Exact Mass413.16
IUPAC Name(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
SMILESCc1cc(C)c(N/C=C(/C#N)C(=O)Nc2ccccc2Sc2ccccc2)c(C)c1
InChIInChI=1S/C25H23N3OS/c1-17-13-18(2)24(19(3)14-17)27-16-20(15-26)25(29)28-22-11-7-8-12-23(22)30-21-9-5-4-6-10-21/h4-14,16,27H,1-3H3,(H,28,29)/b20-16-
InChIKeyOQVOZNVXLZSAMF-SILNSSARSA-N
XLogP6.22
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.55
LogP ≤ 56.22
H-Bond Donors ≤ 52
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

(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857132
(Z)-2-cyano-N-(4-hydroxy-2-methylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108843289
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108826583
(Z)-2-cyano-3-[(5-methyl-1,2-oxazol-3-yl)amino]-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857142
(Z)-3-(2-bromoanilino)-2-cyano-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857240
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857281
(Z)-2-cyano-3-(4-iodoanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857244
(Z)-2-cyano-N-(2,6-diethylphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108849253
(Z)-2-cyano-3-(N-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857116
N'-(2-chloro-4,6-dimethylphenyl)-N-(2-phenylsulfanylphenyl)oxamide
CID 108515250
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857213
(Z)-2-cyano-3-(2-cyanoethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857325

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide (CID 108857060) is (Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide is Cc1cc(C)c(N/C=C(/C#N)C(=O)Nc2ccccc2Sc2ccccc2)c(C)c1.
What is the InChIKey of (Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide?
The InChIKey is OQVOZNVXLZSAMF-SILNSSARSA-N. The full InChI is InChI=1S/C25H23N3OS/c1-17-13-18(2)24(19(3)14-17)27-16-20(15-26)25(29)28-22-11-7-8-12-23(22)30-21-9-5-4-6-10-21/h4-14,16,27H,1-3H3,(H,28,29)/b20-16-.
What are the key properties of (Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide?
(Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide has a molecular weight of 413.55 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-phenylsulfanylphenyl)-3-(2,4,6-trimethylanilino)prop-2-enamide is sourced from PubChem (CID 108857060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).