(E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2-methylpropylamino)but-2-en-1-one

C23H25Cl2N5OS — CID 68716400

About (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2-methylpropylamino)but-2-en-1-one

(E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2-methylpropylamino)but-2-en-1-one (PubChem CID 68716400) has the molecular formula C23H25Cl2N5OS and a molecular weight of 490.46 g/mol. Its IUPAC name is (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2-methylpropylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2-methylpropylamino)but-2-en-1-one
• PubChem CID: 68716400
• Molecular Formula: C23H25Cl2N5OS
• Molecular Weight: 490.46 g/mol
• Exact Mass: 489.12
• IUPAC Name: (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2-methylpropylamino)but-2-en-1-one
• SMILES: CC(C)CNC/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(Cl)c(Cl)c4)c23)C1
• InChI: InChI=1S/C23H25Cl2N5OS/c1-14(2)11-26-8-3-4-20(31)30-9-7-16-19(12-30)32-23-21(16)22(27-13-28-23)29-15-5-6-17(24)18(25)10-15/h3-6,10,13-14,26H,7-9,11-12H2,1-2H3,(H,27,28,29)/b4-3+
• InChIKey: GXHLVUUCXNUCMM-ONEGZZNKSA-N
• XLogP: 5.43
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.46
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2-methylpropylamino)but-2-en-1-one?

The IUPAC name of (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2-methylpropylamino)but-2-en-1-one (CID 68716400) is (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2-methylpropylamino)but-2-en-1-one.

What is the SMILES notation for (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2-methylpropylamino)but-2-en-1-one?

The canonical SMILES for (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2-methylpropylamino)but-2-en-1-one is CC(C)CNC/C=C/C(=O)N1CCc2c(sc3ncnc(Nc4ccc(Cl)c(Cl)c4)c23)C1.

What is the InChIKey of (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2-methylpropylamino)but-2-en-1-one?

The InChIKey is GXHLVUUCXNUCMM-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H25Cl2N5OS/c1-14(2)11-26-8-3-4-20(31)30-9-7-16-19(12-30)32-23-21(16)22(27-13-28-23)29-15-5-6-17(24)18(25)10-15/h3-6,10,13-14,26H,7-9,11-12H2,1-2H3,(H,27,28,29)/b4-3+.

What are the key properties of (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2-methylpropylamino)but-2-en-1-one?

(E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2-methylpropylamino)but-2-en-1-one has a molecular weight of 490.46 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-(2-methylpropylamino)but-2-en-1-one is sourced from PubChem (CID 68716400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).