14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(2,3-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C30H25BrN2O4S — CID 23944722

About 14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(2,3-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(2,3-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 23944722) has the molecular formula C30H25BrN2O4S and a molecular weight of 589.51 g/mol. Its IUPAC name is 14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(2,3-dimethoxyphenyl)-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-[(5-bromo-2-methoxyphenyl)methylidene]-11-(2,3-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 23944722
• Molecular Formula: C30H25BrN2O4S
• Molecular Weight: 589.51 g/mol
• Exact Mass: 588.07
• IUPAC Name: 14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(2,3-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: COc1ccc(Br)cc1C=c1sc2n(c1=O)C(c1cccc(OC)c1OC)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C30H25BrN2O4S/c1-35-23-14-12-19(31)15-18(23)16-25-29(34)33-27(22-9-6-10-24(36-2)28(22)37-3)21-13-11-17-7-4-5-8-20(17)26(21)32-30(33)38-25/h4-10,12,14-16,27H,11,13H2,1-3H3
• InChIKey: PXWWGDIJFWUCRW-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 62.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.51
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(2,3-dimethoxyphenyl)-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-[(5-bromo-2-methoxyphenyl)methylidene]-11-(2,3-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 23944722) is 14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(2,3-dimethoxyphenyl)-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-[(5-bromo-2-methoxyphenyl)methylidene]-11-(2,3-dimethoxyphenyl)-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-[(5-bromo-2-methoxyphenyl)methylidene]-11-(2,3-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1ccc(Br)cc1C=c1sc2n(c1=O)C(c1cccc(OC)c1OC)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of 14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(2,3-dimethoxyphenyl)-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 PXWWGDIJFWUCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN2O4S/c1-35-23-14-12-19(31)15-18(23)16-25-29(34)33-27(22-9-6-10-24(36-2)28(22)37-3)21-13-11-17-7-4-5-8-20(17)26(21)32-30(33)38-25/h4-10,12,14-16,27H,11,13H2,1-3H3.

What are the key properties of 14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(2,3-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?

14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(2,3-dimethoxyphenyl)-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 589.51 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(5-bromo-2-methoxyphenyl)methylidene]-11-(2,3-dimethoxyphenyl)-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 23944722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).