(11S)-11-(2-chlorophenyl)-14-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C35H26ClN3O5S — CID 129443802

About (11S)-11-(2-chlorophenyl)-14-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11S)-11-(2-chlorophenyl)-14-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 129443802) has the molecular formula C35H26ClN3O5S and a molecular weight of 636.13 g/mol. Its IUPAC name is (11S)-11-(2-chlorophenyl)-14-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

• Compound Name: (11S)-11-(2-chlorophenyl)-14-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 129443802
• Molecular Formula: C35H26ClN3O5S
• Molecular Weight: 636.13 g/mol
• Exact Mass: 635.13
• IUPAC Name: (11S)-11-(2-chlorophenyl)-14-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: COc1cc(C=c2sc3n(c2=O)[C@H](c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)c([N+](=O)[O-])cc1OCc1ccccc1
• InChI: InChI=1S/C35H26ClN3O5S/c1-43-29-17-23(28(39(41)42)19-30(29)44-20-21-9-3-2-4-10-21)18-31-34(40)38-33(25-13-7-8-14-27(25)36)26-16-15-22-11-5-6-12-24(22)32(26)37-35(38)45-31/h2-14,17-19,33H,15-16,20H2,1H3/t33-/m1/s1
• InChIKey: PTJSQLMMPYEKSG-MGBGTMOVSA-N
• XLogP: 6.47
• TPSA: 95.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.13
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11S)-11-(2-chlorophenyl)-14-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The IUPAC name of (11S)-11-(2-chlorophenyl)-14-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 129443802) is (11S)-11-(2-chlorophenyl)-14-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

What is the SMILES notation for (11S)-11-(2-chlorophenyl)-14-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The canonical SMILES for (11S)-11-(2-chlorophenyl)-14-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1cc(C=c2sc3n(c2=O)[C@H](c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)c([N+](=O)[O-])cc1OCc1ccccc1.

What is the InChIKey of (11S)-11-(2-chlorophenyl)-14-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

The InChIKey is PTJSQLMMPYEKSG-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H26ClN3O5S/c1-43-29-17-23(28(39(41)42)19-30(29)44-20-21-9-3-2-4-10-21)18-31-34(40)38-33(25-13-7-8-14-27(25)36)26-16-15-22-11-5-6-12-24(22)32(26)37-35(38)45-31/h2-14,17-19,33H,15-16,20H2,1H3/t33-/m1/s1.

What are the key properties of (11S)-11-(2-chlorophenyl)-14-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

(11S)-11-(2-chlorophenyl)-14-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 636.13 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-(2-chlorophenyl)-14-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 129443802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).