10-(4-chlorophenyl)-13-cyclohexyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

C25H24ClN3OS — CID 5107782

About 10-(4-chlorophenyl)-13-cyclohexyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

10-(4-chlorophenyl)-13-cyclohexyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one (PubChem CID 5107782) has the molecular formula C25H24ClN3OS and a molecular weight of 450.01 g/mol. Its IUPAC name is 10-(4-chlorophenyl)-13-cyclohexyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one.

Molecular Properties

• Compound Name: 10-(4-chlorophenyl)-13-cyclohexyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
• PubChem CID: 5107782
• Molecular Formula: C25H24ClN3OS
• Molecular Weight: 450.01 g/mol
• Exact Mass: 449.13
• IUPAC Name: 10-(4-chlorophenyl)-13-cyclohexyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
• SMILES: O=C1C2Cc3c([nH]c4ccccc34)C(c3ccc(Cl)cc3)N2C(=S)N1C1CCCCC1
• InChI: InChI=1S/C25H24ClN3OS/c26-16-12-10-15(11-13-16)23-22-19(18-8-4-5-9-20(18)27-22)14-21-24(30)28(25(31)29(21)23)17-6-2-1-3-7-17/h4-5,8-13,17,21,23,27H,1-3,6-7,14H2
• InChIKey: AWTVDABNOMBANF-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 39.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.01
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-(4-chlorophenyl)-13-cyclohexyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?

The IUPAC name of 10-(4-chlorophenyl)-13-cyclohexyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one (CID 5107782) is 10-(4-chlorophenyl)-13-cyclohexyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one.

What is the SMILES notation for 10-(4-chlorophenyl)-13-cyclohexyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?

The canonical SMILES for 10-(4-chlorophenyl)-13-cyclohexyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one is O=C1C2Cc3c([nH]c4ccccc34)C(c3ccc(Cl)cc3)N2C(=S)N1C1CCCCC1.

What is the InChIKey of 10-(4-chlorophenyl)-13-cyclohexyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?

The InChIKey is AWTVDABNOMBANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3OS/c26-16-12-10-15(11-13-16)23-22-19(18-8-4-5-9-20(18)27-22)14-21-24(30)28(25(31)29(21)23)17-6-2-1-3-7-17/h4-5,8-13,17,21,23,27H,1-3,6-7,14H2.

What are the key properties of 10-(4-chlorophenyl)-13-cyclohexyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?

10-(4-chlorophenyl)-13-cyclohexyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one has a molecular weight of 450.01 g/mol, XLogP of 5.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-chlorophenyl)-13-cyclohexyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one is sourced from PubChem (CID 5107782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).