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

C38H28N2O2S — CID 124539338

About (11S,14Z)-11-phenyl-14-[(2-phenylmethoxynaphthalen-1-yl)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-phenyl-14-[(2-phenylmethoxynaphthalen-1-yl)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 124539338) has the molecular formula C38H28N2O2S and a molecular weight of 576.72 g/mol. Its IUPAC name is (11S,14Z)-11-phenyl-14-[(2-phenylmethoxynaphthalen-1-yl)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-phenyl-14-[(2-phenylmethoxynaphthalen-1-yl)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: 124539338
• Molecular Formula: C38H28N2O2S
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.19
• IUPAC Name: (11S,14Z)-11-phenyl-14-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
• SMILES: O=c1/c(=C/c2c(OCc3ccccc3)ccc3ccccc23)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C38H28N2O2S/c41-37-34(23-32-29-17-9-7-13-26(29)20-22-33(32)42-24-25-11-3-1-4-12-25)43-38-39-35-30-18-10-8-14-27(30)19-21-31(35)36(40(37)38)28-15-5-2-6-16-28/h1-18,20,22-23,36H,19,21,24H2/b34-23-/t36-/m0/s1
• InChIKey: SMWPQKLSDOORHP-FKIODOFUSA-N
• XLogP: 7.05
• TPSA: 43.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11S,14Z)-11-phenyl-14-[(2-phenylmethoxynaphthalen-1-yl)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-phenyl-14-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 124539338) is (11S,14Z)-11-phenyl-14-[(2-phenylmethoxynaphthalen-1-yl)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-phenyl-14-[(2-phenylmethoxynaphthalen-1-yl)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-phenyl-14-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is O=c1/c(=C/c2c(OCc3ccccc3)ccc3ccccc23)sc2n1[C@@H](c1ccccc1)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of (11S,14Z)-11-phenyl-14-[(2-phenylmethoxynaphthalen-1-yl)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 SMWPQKLSDOORHP-FKIODOFUSA-N. The full InChI is InChI=1S/C38H28N2O2S/c41-37-34(23-32-29-17-9-7-13-26(29)20-22-33(32)42-24-25-11-3-1-4-12-25)43-38-39-35-30-18-10-8-14-27(30)19-21-31(35)36(40(37)38)28-15-5-2-6-16-28/h1-18,20,22-23,36H,19,21,24H2/b34-23-/t36-/m0/s1.

What are the key properties of (11S,14Z)-11-phenyl-14-[(2-phenylmethoxynaphthalen-1-yl)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-phenyl-14-[(2-phenylmethoxynaphthalen-1-yl)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 576.72 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14Z)-11-phenyl-14-[(2-phenylmethoxynaphthalen-1-yl)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 124539338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).