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

C24H19N3O4S — CID 39378630

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

(Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide (PubChem CID 39378630) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
• PubChem CID: 39378630
• Molecular Formula: C24H19N3O4S
• Molecular Weight: 445.50 g/mol
• Exact Mass: 445.11
• IUPAC Name: (Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
• SMILES: COc1ccccc1NC(=O)/C(C#N)=C\c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H19N3O4S/c1-16-7-10-19(11-8-16)32-23-12-9-17(14-21(23)27(29)30)13-18(15-25)24(28)26-20-5-3-4-6-22(20)31-2/h3-14H,1-2H3,(H,26,28)/b18-13-
• InChIKey: HSKUEWWRMSKQIE-AQTBWJFISA-N
• XLogP: 5.61
• TPSA: 105.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.50
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide (CID 39378630) is (Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide is COc1ccccc1NC(=O)/C(C#N)=C\c1ccc(Sc2ccc(C)cc2)c([N+](=O)[O-])c1.

What is the InChIKey of (Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide?

The InChIKey is HSKUEWWRMSKQIE-AQTBWJFISA-N. The full InChI is InChI=1S/C24H19N3O4S/c1-16-7-10-19(11-8-16)32-23-12-9-17(14-21(23)27(29)30)13-18(15-25)24(28)26-20-5-3-4-6-22(20)31-2/h3-14H,1-2H3,(H,26,28)/b18-13-.

What are the key properties of (Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide?

(Z)-2-cyano-N-(2-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 (Z)-2-cyano-N-(2-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide is sourced from PubChem (CID 39378630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).