(Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide

C29H29N3OS — CID 108848134

About (Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide

(Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide (PubChem CID 108848134) has the molecular formula C29H29N3OS and a molecular weight of 467.64 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
• PubChem CID: 108848134
• Molecular Formula: C29H29N3OS
• Molecular Weight: 467.64 g/mol
• Exact Mass: 467.20
• IUPAC Name: (Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
• SMILES: CCC(NC(=O)/C(C#N)=C\Nc1ccccc1Sc1ccccc1)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C29H29N3OS/c1-2-26(23-17-16-21-10-6-7-11-22(21)18-23)32-29(33)24(19-30)20-31-27-14-8-9-15-28(27)34-25-12-4-3-5-13-25/h3-5,8-9,12-18,20,26,31H,2,6-7,10-11H2,1H3,(H,32,33)/b24-20-
• InChIKey: TWMSGSFRGPBCBB-GFMRDNFCSA-N
• XLogP: 6.80
• TPSA: 64.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.64
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide (CID 108848134) is (Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide is CCC(NC(=O)/C(C#N)=C\Nc1ccccc1Sc1ccccc1)c1ccc2c(c1)CCCC2.

What is the InChIKey of (Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide?

The InChIKey is TWMSGSFRGPBCBB-GFMRDNFCSA-N. The full InChI is InChI=1S/C29H29N3OS/c1-2-26(23-17-16-21-10-6-7-11-22(21)18-23)32-29(33)24(19-30)20-31-27-14-8-9-15-28(27)34-25-12-4-3-5-13-25/h3-5,8-9,12-18,20,26,31H,2,6-7,10-11H2,1H3,(H,32,33)/b24-20-.

What are the key properties of (Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide?

(Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide has a molecular weight of 467.64 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide is sourced from PubChem (CID 108848134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).