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

C29H23ClN2O2S — CID 23774696

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

14-[(4-chlorophenyl)methylidene]-11-(4-ethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 23774696) has the molecular formula C29H23ClN2O2S and a molecular weight of 499.04 g/mol. Its IUPAC name is 14-[(4-chlorophenyl)methylidene]-11-(4-ethoxyphenyl)-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-chlorophenyl)methylidene]-11-(4-ethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 23774696
• Molecular Formula: C29H23ClN2O2S
• Molecular Weight: 499.04 g/mol
• Exact Mass: 498.12
• IUPAC Name: 14-[(4-chlorophenyl)methylidene]-11-(4-ethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: CCOc1ccc(C2C3=C(N=c4sc(=Cc5ccc(Cl)cc5)c(=O)n42)c2ccccc2CC3)cc1
• InChI: InChI=1S/C29H23ClN2O2S/c1-2-34-22-14-9-20(10-15-22)27-24-16-11-19-5-3-4-6-23(19)26(24)31-29-32(27)28(33)25(35-29)17-18-7-12-21(30)13-8-18/h3-10,12-15,17,27H,2,11,16H2,1H3
• InChIKey: IGZTYRZJPHHZOG-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 43.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.04
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14-[(4-chlorophenyl)methylidene]-11-(4-ethoxyphenyl)-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-chlorophenyl)methylidene]-11-(4-ethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 23774696) is 14-[(4-chlorophenyl)methylidene]-11-(4-ethoxyphenyl)-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-chlorophenyl)methylidene]-11-(4-ethoxyphenyl)-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-chlorophenyl)methylidene]-11-(4-ethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is CCOc1ccc(C2C3=C(N=c4sc(=Cc5ccc(Cl)cc5)c(=O)n42)c2ccccc2CC3)cc1.

What is the InChIKey of 14-[(4-chlorophenyl)methylidene]-11-(4-ethoxyphenyl)-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 IGZTYRZJPHHZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O2S/c1-2-34-22-14-9-20(10-15-22)27-24-16-11-19-5-3-4-6-23(19)26(24)31-29-32(27)28(33)25(35-29)17-18-7-12-21(30)13-8-18/h3-10,12-15,17,27H,2,11,16H2,1H3.

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

14-[(4-chlorophenyl)methylidene]-11-(4-ethoxyphenyl)-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 499.04 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(4-chlorophenyl)methylidene]-11-(4-ethoxyphenyl)-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 23774696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).