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

C28H27N3OS — CID 108848880

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

(Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide (PubChem CID 108848880) has the molecular formula C28H27N3OS and a molecular weight of 453.61 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
• PubChem CID: 108848880
• Molecular Formula: C28H27N3OS
• Molecular Weight: 453.61 g/mol
• Exact Mass: 453.19
• IUPAC Name: (Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
• SMILES: CC(NC(=O)/C(C#N)=C\Nc1ccccc1Sc1ccccc1)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C28H27N3OS/c1-20(22-16-15-21-9-5-6-10-23(21)17-22)31-28(32)24(18-29)19-30-26-13-7-8-14-27(26)33-25-11-3-2-4-12-25/h2-4,7-8,11-17,19-20,30H,5-6,9-10H2,1H3,(H,31,32)/b24-19-
• InChIKey: NULCKNCIUUHLQJ-CLCOLTQESA-N
• XLogP: 6.41
• TPSA: 64.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.61
LogP ≤ 5	6.41
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)ethyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide (CID 108848880) is (Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide is CC(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)ethyl]prop-2-enamide?

The InChIKey is NULCKNCIUUHLQJ-CLCOLTQESA-N. The full InChI is InChI=1S/C28H27N3OS/c1-20(22-16-15-21-9-5-6-10-23(21)17-22)31-28(32)24(18-29)19-30-26-13-7-8-14-27(26)33-25-11-3-2-4-12-25/h2-4,7-8,11-17,19-20,30H,5-6,9-10H2,1H3,(H,31,32)/b24-19-.

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

(Z)-2-cyano-3-(2-phenylsulfanylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide has a molecular weight of 453.61 g/mol, XLogP of 6.41, 7 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)ethyl]prop-2-enamide is sourced from PubChem (CID 108848880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).