(11S,14Z)-11-(4-methoxyphenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C39H30N2O3S — CID 124539042

About (11S,14Z)-11-(4-methoxyphenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11S,14Z)-11-(4-methoxyphenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 124539042) has the molecular formula C39H30N2O3S and a molecular weight of 606.75 g/mol. Its IUPAC name is (11S,14Z)-11-(4-methoxyphenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-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,14Z)-11-(4-methoxyphenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• PubChem CID: 124539042
• Molecular Formula: C39H30N2O3S
• Molecular Weight: 606.75 g/mol
• Exact Mass: 606.20
• IUPAC Name: (11S,14Z)-11-(4-methoxyphenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cccc(OCc6cccc7ccccc67)c5)c(=O)n42)c2ccccc2CC3)cc1
• InChI: InChI=1S/C39H30N2O3S/c1-43-30-19-16-28(17-20-30)37-34-21-18-27-10-3-5-15-33(27)36(34)40-39-41(37)38(42)35(45-39)23-25-8-6-13-31(22-25)44-24-29-12-7-11-26-9-2-4-14-32(26)29/h2-17,19-20,22-23,37H,18,21,24H2,1H3/b35-23-/t37-/m0/s1
• InChIKey: AGSKWAIITVUMFI-IPBSPRHSSA-N
• XLogP: 7.06
• TPSA: 52.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.75
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (11S,14Z)-11-(4-methoxyphenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-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,14Z)-11-(4-methoxyphenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124539042) is (11S,14Z)-11-(4-methoxyphenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-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,14Z)-11-(4-methoxyphenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-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,14Z)-11-(4-methoxyphenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cccc(OCc6cccc7ccccc67)c5)c(=O)n42)c2ccccc2CC3)cc1.

What is the InChIKey of (11S,14Z)-11-(4-methoxyphenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-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 AGSKWAIITVUMFI-IPBSPRHSSA-N. The full InChI is InChI=1S/C39H30N2O3S/c1-43-30-19-16-28(17-20-30)37-34-21-18-27-10-3-5-15-33(27)36(34)40-39-41(37)38(42)35(45-39)23-25-8-6-13-31(22-25)44-24-29-12-7-11-26-9-2-4-14-32(26)29/h2-17,19-20,22-23,37H,18,21,24H2,1H3/b35-23-/t37-/m0/s1.

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

(11S,14Z)-11-(4-methoxyphenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-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 606.75 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14Z)-11-(4-methoxyphenyl)-14-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-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 124539042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).