(E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide

C28H28N4O6S — CID 45105787

About (E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide

(E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide (PubChem CID 45105787) has the molecular formula C28H28N4O6S and a molecular weight of 548.62 g/mol. Its IUPAC name is (E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide
• PubChem CID: 45105787
• Molecular Formula: C28H28N4O6S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.17
• IUPAC Name: (E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide
• SMILES: COc1cccc(N/C(SCc2cccc([N+](=O)[O-])c2)=C(/C#N)C(=O)NCCc2ccc(OC)c(OC)c2)c1
• InChI: InChI=1S/C28H28N4O6S/c1-36-23-9-5-7-21(16-23)31-28(39-18-20-6-4-8-22(14-20)32(34)35)24(17-29)27(33)30-13-12-19-10-11-25(37-2)26(15-19)38-3/h4-11,14-16,31H,12-13,18H2,1-3H3,(H,30,33)/b28-24+
• InChIKey: RGZNKSGYMAZWFW-ZZIIXHQDSA-N
• XLogP: 5.06
• TPSA: 135.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 (E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide (CID 45105787) is (E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide is COc1cccc(N/C(SCc2cccc([N+](=O)[O-])c2)=C(/C#N)C(=O)NCCc2ccc(OC)c(OC)c2)c1.

What is the InChIKey of (E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide?

The InChIKey is RGZNKSGYMAZWFW-ZZIIXHQDSA-N. The full InChI is InChI=1S/C28H28N4O6S/c1-36-23-9-5-7-21(16-23)31-28(39-18-20-6-4-8-22(14-20)32(34)35)24(17-29)27(33)30-13-12-19-10-11-25(37-2)26(15-19)38-3/h4-11,14-16,31H,12-13,18H2,1-3H3,(H,30,33)/b28-24+.

What are the key properties of (E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide?

(E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide has a molecular weight of 548.62 g/mol, XLogP of 5.06, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide is sourced from PubChem (CID 45105787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).