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

C30H26N2O2S — CID 23854049

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

14-[(2-hydroxyphenyl)methylidene]-11-(4-propan-2-ylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 23854049) has the molecular formula C30H26N2O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is 14-[(2-hydroxyphenyl)methylidene]-11-(4-propan-2-ylphenyl)-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-[(2-hydroxyphenyl)methylidene]-11-(4-propan-2-ylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 23854049
• Molecular Formula: C30H26N2O2S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.17
• IUPAC Name: 14-[(2-hydroxyphenyl)methylidene]-11-(4-propan-2-ylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: CC(C)c1ccc(C2C3=C(N=c4sc(=Cc5ccccc5O)c(=O)n42)c2ccccc2CC3)cc1
• InChI: InChI=1S/C30H26N2O2S/c1-18(2)19-11-13-21(14-12-19)28-24-16-15-20-7-3-5-9-23(20)27(24)31-30-32(28)29(34)26(35-30)17-22-8-4-6-10-25(22)33/h3-14,17-18,28,33H,15-16H2,1-2H3
• InChIKey: DVCHHZTUFIIWKC-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 54.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14-[(2-hydroxyphenyl)methylidene]-11-(4-propan-2-ylphenyl)-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-[(2-hydroxyphenyl)methylidene]-11-(4-propan-2-ylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 23854049) is 14-[(2-hydroxyphenyl)methylidene]-11-(4-propan-2-ylphenyl)-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-[(2-hydroxyphenyl)methylidene]-11-(4-propan-2-ylphenyl)-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-[(2-hydroxyphenyl)methylidene]-11-(4-propan-2-ylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is CC(C)c1ccc(C2C3=C(N=c4sc(=Cc5ccccc5O)c(=O)n42)c2ccccc2CC3)cc1.

What is the InChIKey of 14-[(2-hydroxyphenyl)methylidene]-11-(4-propan-2-ylphenyl)-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 DVCHHZTUFIIWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O2S/c1-18(2)19-11-13-21(14-12-19)28-24-16-15-20-7-3-5-9-23(20)27(24)31-30-32(28)29(34)26(35-30)17-22-8-4-6-10-25(22)33/h3-14,17-18,28,33H,15-16H2,1-2H3.

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

14-[(2-hydroxyphenyl)methylidene]-11-(4-propan-2-ylphenyl)-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 478.62 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(2-hydroxyphenyl)methylidene]-11-(4-propan-2-ylphenyl)-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 23854049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).