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

C31H26N2O3S — CID 129440606

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

(11S)-11-(2,5-dimethoxyphenyl)-14-[(Z)-3-phenylprop-2-enylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 129440606) has the molecular formula C31H26N2O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is (11S)-11-(2,5-dimethoxyphenyl)-14-[(Z)-3-phenylprop-2-enylidene]-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: (11S)-11-(2,5-dimethoxyphenyl)-14-[(Z)-3-phenylprop-2-enylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 129440606
• Molecular Formula: C31H26N2O3S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.17
• IUPAC Name: (11S)-11-(2,5-dimethoxyphenyl)-14-[(Z)-3-phenylprop-2-enylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: COc1ccc(OC)c([C@@H]2C3=C(N=c4sc(=C/C=C\c5ccccc5)c(=O)n42)c2ccccc2CC3)c1
• InChI: InChI=1S/C31H26N2O3S/c1-35-22-16-18-26(36-2)25(19-22)29-24-17-15-21-12-6-7-13-23(21)28(24)32-31-33(29)30(34)27(37-31)14-8-11-20-9-4-3-5-10-20/h3-14,16,18-19,29H,15,17H2,1-2H3/b11-8-,27-14?/t29-/m0/s1
• InChIKey: ULQFDTUREDUVLP-KGUUEEFGSA-N
• XLogP: 5.00
• TPSA: 52.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (11S)-11-(2,5-dimethoxyphenyl)-14-[(Z)-3-phenylprop-2-enylidene]-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 (11S)-11-(2,5-dimethoxyphenyl)-14-[(Z)-3-phenylprop-2-enylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 129440606) is (11S)-11-(2,5-dimethoxyphenyl)-14-[(Z)-3-phenylprop-2-enylidene]-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 (11S)-11-(2,5-dimethoxyphenyl)-14-[(Z)-3-phenylprop-2-enylidene]-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 (11S)-11-(2,5-dimethoxyphenyl)-14-[(Z)-3-phenylprop-2-enylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1ccc(OC)c([C@@H]2C3=C(N=c4sc(=C/C=C\c5ccccc5)c(=O)n42)c2ccccc2CC3)c1.

What is the InChIKey of (11S)-11-(2,5-dimethoxyphenyl)-14-[(Z)-3-phenylprop-2-enylidene]-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 ULQFDTUREDUVLP-KGUUEEFGSA-N. The full InChI is InChI=1S/C31H26N2O3S/c1-35-22-16-18-26(36-2)25(19-22)29-24-17-15-21-12-6-7-13-23(21)28(24)32-31-33(29)30(34)27(37-31)14-8-11-20-9-4-3-5-10-20/h3-14,16,18-19,29H,15,17H2,1-2H3/b11-8-,27-14?/t29-/m0/s1.

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

(11S)-11-(2,5-dimethoxyphenyl)-14-[(Z)-3-phenylprop-2-enylidene]-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 506.63 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-(2,5-dimethoxyphenyl)-14-[(Z)-3-phenylprop-2-enylidene]-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 129440606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).