(Z,4Z)-4-ethylidene-N-[8-[(3-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]oct-5-enamide

C31H37FN4O2S — CID 142110913

About (Z,4Z)-4-ethylidene-N-[8-[(3-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]oct-5-enamide

(Z,4Z)-4-ethylidene-N-[8-[(3-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]oct-5-enamide (PubChem CID 142110913) has the molecular formula C31H37FN4O2S and a molecular weight of 548.73 g/mol. Its IUPAC name is (Z,4Z)-4-ethylidene-N-[8-[(3-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]oct-5-enamide.

Molecular Properties

• Compound Name: (Z,4Z)-4-ethylidene-N-[8-[(3-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]oct-5-enamide
• PubChem CID: 142110913
• Molecular Formula: C31H37FN4O2S
• Molecular Weight: 548.73 g/mol
• Exact Mass: 548.26
• IUPAC Name: (Z,4Z)-4-ethylidene-N-[8-[(3-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]oct-5-enamide
• SMILES: C/C=C(\C=C/CC)CCC(=O)N(Cc1nccn1C)c1ccc2c(c1)C(NS(=O)c1cccc(F)c1)CCC2
• InChI: InChI=1S/C31H37FN4O2S/c1-4-6-9-23(5-2)14-17-31(37)36(22-30-33-18-19-35(30)3)26-16-15-24-10-7-13-29(28(24)21-26)34-39(38)27-12-8-11-25(32)20-27/h5-6,8-9,11-12,15-16,18-21,29,34H,4,7,10,13-14,17,22H2,1-3H3/b9-6-,23-5+
• InChIKey: FEPMGACMSVDWJM-OQAQMPJSSA-N
• XLogP: 6.47
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.73
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z,4Z)-4-ethylidene-N-[8-[(3-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]oct-5-enamide?

The IUPAC name of (Z,4Z)-4-ethylidene-N-[8-[(3-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]oct-5-enamide (CID 142110913) is (Z,4Z)-4-ethylidene-N-[8-[(3-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]oct-5-enamide.

What is the SMILES notation for (Z,4Z)-4-ethylidene-N-[8-[(3-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]oct-5-enamide?

The canonical SMILES for (Z,4Z)-4-ethylidene-N-[8-[(3-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]oct-5-enamide is C/C=C(\C=C/CC)CCC(=O)N(Cc1nccn1C)c1ccc2c(c1)C(NS(=O)c1cccc(F)c1)CCC2.

What is the InChIKey of (Z,4Z)-4-ethylidene-N-[8-[(3-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]oct-5-enamide?

The InChIKey is FEPMGACMSVDWJM-OQAQMPJSSA-N. The full InChI is InChI=1S/C31H37FN4O2S/c1-4-6-9-23(5-2)14-17-31(37)36(22-30-33-18-19-35(30)3)26-16-15-24-10-7-13-29(28(24)21-26)34-39(38)27-12-8-11-25(32)20-27/h5-6,8-9,11-12,15-16,18-21,29,34H,4,7,10,13-14,17,22H2,1-3H3/b9-6-,23-5+.

What are the key properties of (Z,4Z)-4-ethylidene-N-[8-[(3-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]oct-5-enamide?

(Z,4Z)-4-ethylidene-N-[8-[(3-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]oct-5-enamide has a molecular weight of 548.73 g/mol, XLogP of 6.47, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,4Z)-4-ethylidene-N-[8-[(3-fluorophenyl)sulfinylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]-N-[(1-methylimidazol-2-yl)methyl]oct-5-enamide is sourced from PubChem (CID 142110913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).