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

C26H20ClN3O2S — CID 41301717

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

(10R,15S)-10-(4-chlorophenyl)-13-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one (PubChem CID 41301717) has the molecular formula C26H20ClN3O2S and a molecular weight of 473.99 g/mol. Its IUPAC name is (10R,15S)-10-(4-chlorophenyl)-13-(2-methoxyphenyl)-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: (10R,15S)-10-(4-chlorophenyl)-13-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
• PubChem CID: 41301717
• Molecular Formula: C26H20ClN3O2S
• Molecular Weight: 473.99 g/mol
• Exact Mass: 473.10
• IUPAC Name: (10R,15S)-10-(4-chlorophenyl)-13-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
• SMILES: COc1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C1=S
• InChI: InChI=1S/C26H20ClN3O2S/c1-32-22-9-5-4-8-20(22)30-25(31)21-14-18-17-6-2-3-7-19(17)28-23(18)24(29(21)26(30)33)15-10-12-16(27)13-11-15/h2-13,21,24,28H,14H2,1H3/t21-,24+/m0/s1
• InChIKey: XRTTZJKHAYBZDQ-XUZZJYLKSA-N
• XLogP: 5.48
• TPSA: 48.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.99
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (10R,15S)-10-(4-chlorophenyl)-13-(2-methoxyphenyl)-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 (10R,15S)-10-(4-chlorophenyl)-13-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one (CID 41301717) is (10R,15S)-10-(4-chlorophenyl)-13-(2-methoxyphenyl)-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 (10R,15S)-10-(4-chlorophenyl)-13-(2-methoxyphenyl)-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 (10R,15S)-10-(4-chlorophenyl)-13-(2-methoxyphenyl)-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one is COc1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N2C1=S.

What is the InChIKey of (10R,15S)-10-(4-chlorophenyl)-13-(2-methoxyphenyl)-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 XRTTZJKHAYBZDQ-XUZZJYLKSA-N. The full InChI is InChI=1S/C26H20ClN3O2S/c1-32-22-9-5-4-8-20(22)30-25(31)21-14-18-17-6-2-3-7-19(17)28-23(18)24(29(21)26(30)33)15-10-12-16(27)13-11-15/h2-13,21,24,28H,14H2,1H3/t21-,24+/m0/s1.

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

(10R,15S)-10-(4-chlorophenyl)-13-(2-methoxyphenyl)-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 473.99 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,15S)-10-(4-chlorophenyl)-13-(2-methoxyphenyl)-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 41301717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).