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

C30H25BrN2O4S — CID 124585164

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

(11R,14E)-14-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-11-(3-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 124585164) has the molecular formula C30H25BrN2O4S and a molecular weight of 589.51 g/mol. Its IUPAC name is (11R,14E)-14-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-11-(3-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: (11R,14E)-14-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-11-(3-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: 124585164
• Molecular Formula: C30H25BrN2O4S
• Molecular Weight: 589.51 g/mol
• Exact Mass: 588.07
• IUPAC Name: (11R,14E)-14-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(Br)c(OC)cc5OC)c(=O)n42)c2ccccc2CC3)c1
• InChI: InChI=1S/C30H25BrN2O4S/c1-35-20-9-6-8-18(13-20)28-22-12-11-17-7-4-5-10-21(17)27(22)32-30-33(28)29(34)26(38-30)15-19-14-23(31)25(37-3)16-24(19)36-2/h4-10,13-16,28H,11-12H2,1-3H3/b26-15+/t28-/m1/s1
• InChIKey: CFEMRRAUPOQRQB-JBDHCHCMSA-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 (11R,14E)-14-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-11-(3-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 (11R,14E)-14-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124585164) is (11R,14E)-14-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-11-(3-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 (11R,14E)-14-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-11-(3-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 (11R,14E)-14-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-11-(3-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1cccc([C@@H]2C3=C(N=c4s/c(=C/c5cc(Br)c(OC)cc5OC)c(=O)n42)c2ccccc2CC3)c1.

What is the InChIKey of (11R,14E)-14-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-11-(3-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 CFEMRRAUPOQRQB-JBDHCHCMSA-N. The full InChI is InChI=1S/C30H25BrN2O4S/c1-35-20-9-6-8-18(13-20)28-22-12-11-17-7-4-5-10-21(17)27(22)32-30-33(28)29(34)26(38-30)15-19-14-23(31)25(37-3)16-24(19)36-2/h4-10,13-16,28H,11-12H2,1-3H3/b26-15+/t28-/m1/s1.

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

(11R,14E)-14-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-11-(3-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 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 (11R,14E)-14-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-11-(3-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 124585164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).