(E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide

C24H19N3O4S — CID 6032535

IUPAC(E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H19N3O4S/c1-16-3-10-21(11-4-16)32-23-12-5-17(14-22(23)27(29)30)13-18(15-25)24(28)26-19-6-8-20(31-2)9-7-19/h3-14H,1-2H3,(H,26,28)/b18-13+
InChIKeyFIPYDYSYFJNVKF-QGOAFFKASA-N
MW445.50 g/mol
LogP5.61
Rot. Bonds7

About (E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide

(E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide (PubChem CID 6032535) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
PubChem CID6032535
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC Name(E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C24H19N3O4S/c1-16-3-10-21(11-4-16)32-23-12-5-17(14-22(23)27(29)30)13-18(15-25)24(28)26-19-6-8-20(31-2)9-7-19/h3-14H,1-2H3,(H,26,28)/b18-13+
InChIKeyFIPYDYSYFJNVKF-QGOAFFKASA-N
XLogP5.61
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 5210051
(Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 39378630
2-cyano-3-[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 3443288
(E)-2-cyano-3-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-phenylprop-2-enamide
CID 126149204
2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]propanedinitrile
CID 3528254
(Z)-2-cyano-3-[4-(1-methylimidazol-2-yl)sulfanyl-3-nitrophenyl]-N-(4-phenoxyphenyl)prop-2-enamide
CID 92953465
(Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 94843173
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 18226576
2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2866105
2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 2831228
(E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enamide
CID 1115542
(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126094656

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide (CID 6032535) is (E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C/c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide?
The InChIKey is FIPYDYSYFJNVKF-QGOAFFKASA-N. The full InChI is InChI=1S/C24H19N3O4S/c1-16-3-10-21(11-4-16)32-23-12-5-17(14-22(23)27(29)30)13-18(15-25)24(28)26-19-6-8-20(31-2)9-7-19/h3-14H,1-2H3,(H,26,28)/b18-13+.
What are the key properties of (E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide?
(E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide has a molecular weight of 445.50 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide is sourced from PubChem (CID 6032535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).