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

C28H22N2O3S — CID 6032695

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

(14E)-14-[(2-hydroxyphenyl)methylidene]-11-(2-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 6032695) has the molecular formula C28H22N2O3S and a molecular weight of 466.56 g/mol. Its IUPAC name is (14E)-14-[(2-hydroxyphenyl)methylidene]-11-(2-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: (14E)-14-[(2-hydroxyphenyl)methylidene]-11-(2-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: 6032695
• Molecular Formula: C28H22N2O3S
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.14
• IUPAC Name: (14E)-14-[(2-hydroxyphenyl)methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: COc1ccccc1C1C2=C(N=c3s/c(=C/c4ccccc4O)c(=O)n31)c1ccccc1CC2
• InChI: InChI=1S/C28H22N2O3S/c1-33-23-13-7-5-11-20(23)26-21-15-14-17-8-2-4-10-19(17)25(21)29-28-30(26)27(32)24(34-28)16-18-9-3-6-12-22(18)31/h2-13,16,26,31H,14-15H2,1H3/b24-16+
• InChIKey: DMBBRBDVTMWFKK-LFVJCYFKSA-N
• XLogP: 4.03
• TPSA: 63.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (14E)-14-[(2-hydroxyphenyl)methylidene]-11-(2-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 (14E)-14-[(2-hydroxyphenyl)methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 6032695) is (14E)-14-[(2-hydroxyphenyl)methylidene]-11-(2-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 (14E)-14-[(2-hydroxyphenyl)methylidene]-11-(2-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 (14E)-14-[(2-hydroxyphenyl)methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1ccccc1C1C2=C(N=c3s/c(=C/c4ccccc4O)c(=O)n31)c1ccccc1CC2.

What is the InChIKey of (14E)-14-[(2-hydroxyphenyl)methylidene]-11-(2-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 DMBBRBDVTMWFKK-LFVJCYFKSA-N. The full InChI is InChI=1S/C28H22N2O3S/c1-33-23-13-7-5-11-20(23)26-21-15-14-17-8-2-4-10-19(17)25(21)29-28-30(26)27(32)24(34-28)16-18-9-3-6-12-22(18)31/h2-13,16,26,31H,14-15H2,1H3/b24-16+.

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

(14E)-14-[(2-hydroxyphenyl)methylidene]-11-(2-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 466.56 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (14E)-14-[(2-hydroxyphenyl)methylidene]-11-(2-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 6032695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).