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

C34H24Cl2N2O2S — CID 129442101

About (11S)-11-(2,4-dichlorophenyl)-14-[(2-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(11S)-11-(2,4-dichlorophenyl)-14-[(2-phenylmethoxyphenyl)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 129442101) has the molecular formula C34H24Cl2N2O2S and a molecular weight of 595.55 g/mol. Its IUPAC name is (11S)-11-(2,4-dichlorophenyl)-14-[(2-phenylmethoxyphenyl)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)-11-(2,4-dichlorophenyl)-14-[(2-phenylmethoxyphenyl)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: 129442101
• Molecular Formula: C34H24Cl2N2O2S
• Molecular Weight: 595.55 g/mol
• Exact Mass: 594.09
• IUPAC Name: (11S)-11-(2,4-dichlorophenyl)-14-[(2-phenylmethoxyphenyl)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=c1c(=Cc2ccccc2OCc2ccccc2)sc2n1[C@H](c1ccc(Cl)cc1Cl)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C34H24Cl2N2O2S/c35-24-15-17-26(28(36)19-24)32-27-16-14-22-10-4-6-12-25(22)31(27)37-34-38(32)33(39)30(41-34)18-23-11-5-7-13-29(23)40-20-21-8-2-1-3-9-21/h1-13,15,17-19,32H,14,16,20H2/t32-/m1/s1
• InChIKey: DUNWJYHLUPULJI-JGCGQSQUSA-N
• XLogP: 7.20
• TPSA: 43.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.55
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (11S)-11-(2,4-dichlorophenyl)-14-[(2-phenylmethoxyphenyl)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)-11-(2,4-dichlorophenyl)-14-[(2-phenylmethoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 129442101) is (11S)-11-(2,4-dichlorophenyl)-14-[(2-phenylmethoxyphenyl)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)-11-(2,4-dichlorophenyl)-14-[(2-phenylmethoxyphenyl)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)-11-(2,4-dichlorophenyl)-14-[(2-phenylmethoxyphenyl)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=c1c(=Cc2ccccc2OCc2ccccc2)sc2n1[C@H](c1ccc(Cl)cc1Cl)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of (11S)-11-(2,4-dichlorophenyl)-14-[(2-phenylmethoxyphenyl)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 DUNWJYHLUPULJI-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H24Cl2N2O2S/c35-24-15-17-26(28(36)19-24)32-27-16-14-22-10-4-6-12-25(22)31(27)37-34-38(32)33(39)30(41-34)18-23-11-5-7-13-29(23)40-20-21-8-2-1-3-9-21/h1-13,15,17-19,32H,14,16,20H2/t32-/m1/s1.

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

(11S)-11-(2,4-dichlorophenyl)-14-[(2-phenylmethoxyphenyl)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 595.55 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-(2,4-dichlorophenyl)-14-[(2-phenylmethoxyphenyl)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 129442101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).