11-(2-chlorophenyl)-14-[[4-(diethylamino)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C31H28ClN3OS — CID 23972749

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

11-(2-chlorophenyl)-14-[[4-(diethylamino)phenyl]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 23972749) has the molecular formula C31H28ClN3OS and a molecular weight of 526.11 g/mol. Its IUPAC name is 11-(2-chlorophenyl)-14-[[4-(diethylamino)phenyl]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: 11-(2-chlorophenyl)-14-[[4-(diethylamino)phenyl]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: 23972749
• Molecular Formula: C31H28ClN3OS
• Molecular Weight: 526.11 g/mol
• Exact Mass: 525.16
• IUPAC Name: 11-(2-chlorophenyl)-14-[[4-(diethylamino)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: CCN(CC)c1ccc(C=c2sc3n(c2=O)C(c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)cc1
• InChI: InChI=1S/C31H28ClN3OS/c1-3-34(4-2)22-16-13-20(14-17-22)19-27-30(36)35-29(24-11-7-8-12-26(24)32)25-18-15-21-9-5-6-10-23(21)28(25)33-31(35)37-27/h5-14,16-17,19,29H,3-4,15,18H2,1-2H3
• InChIKey: ANDBAXUOGNWSSI-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 37.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.11
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-(2-chlorophenyl)-14-[[4-(diethylamino)phenyl]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 11-(2-chlorophenyl)-14-[[4-(diethylamino)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 23972749) is 11-(2-chlorophenyl)-14-[[4-(diethylamino)phenyl]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 11-(2-chlorophenyl)-14-[[4-(diethylamino)phenyl]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 11-(2-chlorophenyl)-14-[[4-(diethylamino)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is CCN(CC)c1ccc(C=c2sc3n(c2=O)C(c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)cc1.

What is the InChIKey of 11-(2-chlorophenyl)-14-[[4-(diethylamino)phenyl]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 ANDBAXUOGNWSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3OS/c1-3-34(4-2)22-16-13-20(14-17-22)19-27-30(36)35-29(24-11-7-8-12-26(24)32)25-18-15-21-9-5-6-10-23(21)28(25)33-31(35)37-27/h5-14,16-17,19,29H,3-4,15,18H2,1-2H3.

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

11-(2-chlorophenyl)-14-[[4-(diethylamino)phenyl]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 526.11 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2-chlorophenyl)-14-[[4-(diethylamino)phenyl]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 23972749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).