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

C32H31N3O2S — CID 23860946

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

14-[[4-(diethylamino)phenyl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 23860946) has the molecular formula C32H31N3O2S and a molecular weight of 521.69 g/mol. Its IUPAC name is 14-[[4-(diethylamino)phenyl]methylidene]-11-(4-methoxyphenyl)-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: 14-[[4-(diethylamino)phenyl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 23860946
• Molecular Formula: C32H31N3O2S
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.21
• IUPAC Name: 14-[[4-(diethylamino)phenyl]methylidene]-11-(4-methoxyphenyl)-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(c2ccc(OC)cc2)C2=C(N=3)c3ccccc3CC2)cc1
• InChI: InChI=1S/C32H31N3O2S/c1-4-34(5-2)24-15-10-21(11-16-24)20-28-31(36)35-30(23-12-17-25(37-3)18-13-23)27-19-14-22-8-6-7-9-26(22)29(27)33-32(35)38-28/h6-13,15-18,20,30H,4-5,14,19H2,1-3H3
• InChIKey: DFNCDNWMKGAXGF-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 46.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[[4-(diethylamino)phenyl]methylidene]-11-(4-methoxyphenyl)-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 14-[[4-(diethylamino)phenyl]methylidene]-11-(4-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 23860946) is 14-[[4-(diethylamino)phenyl]methylidene]-11-(4-methoxyphenyl)-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 14-[[4-(diethylamino)phenyl]methylidene]-11-(4-methoxyphenyl)-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 14-[[4-(diethylamino)phenyl]methylidene]-11-(4-methoxyphenyl)-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(c2ccc(OC)cc2)C2=C(N=3)c3ccccc3CC2)cc1.

What is the InChIKey of 14-[[4-(diethylamino)phenyl]methylidene]-11-(4-methoxyphenyl)-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 DFNCDNWMKGAXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O2S/c1-4-34(5-2)24-15-10-21(11-16-24)20-28-31(36)35-30(23-12-17-25(37-3)18-13-23)27-19-14-22-8-6-7-9-26(22)29(27)33-32(35)38-28/h6-13,15-18,20,30H,4-5,14,19H2,1-3H3.

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

14-[[4-(diethylamino)phenyl]methylidene]-11-(4-methoxyphenyl)-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 521.69 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[4-(diethylamino)phenyl]methylidene]-11-(4-methoxyphenyl)-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 23860946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).