(E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one

C23H25Cl2N5OS — CID 58116894

About (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one

(E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one (PubChem CID 58116894) 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-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one
• PubChem CID: 58116894
• Molecular Formula: C23H25Cl2N5OS
• Molecular Weight: 490.46 g/mol
• Exact Mass: 489.12
• IUPAC Name: (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one
• SMILES: CC(C)N(C)C/C=C/C(=O)N1CCc2sc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3c2C1
• InChI: InChI=1S/C23H25Cl2N5OS/c1-14(2)29(3)9-4-5-20(31)30-10-8-19-16(12-30)21-22(26-13-27-23(21)32-19)28-15-6-7-17(24)18(25)11-15/h4-7,11,13-14H,8-10,12H2,1-3H3,(H,26,27,28)/b5-4+
• InChIKey: LUAGTXJZTHBNFU-SNAWJCMRSA-N
• XLogP: 5.52
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.46
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one?

The IUPAC name of (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one (CID 58116894) is (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one.

What is the SMILES notation for (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one?

The canonical SMILES for (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one is CC(C)N(C)C/C=C/C(=O)N1CCc2sc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3c2C1.

What is the InChIKey of (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one?

The InChIKey is LUAGTXJZTHBNFU-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H25Cl2N5OS/c1-14(2)29(3)9-4-5-20(31)30-10-8-19-16(12-30)21-22(26-13-27-23(21)32-19)28-15-6-7-17(24)18(25)11-15/h4-7,11,13-14H,8-10,12H2,1-3H3,(H,26,27,28)/b5-4+.

What are the key properties of (E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one?

(E)-1-[3-(3,4-dichloroanilino)-8-thia-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one has a molecular weight of 490.46 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 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-4,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-12-yl]-4-[methyl(propan-2-yl)amino]but-2-en-1-one is sourced from PubChem (CID 58116894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).