(11S,14Z)-11-(2-chlorophenyl)-14-[[3-iodo-5-methoxy-4-(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

C39H28ClIN2O3S — CID 99652532

About (11S,14Z)-11-(2-chlorophenyl)-14-[[3-iodo-5-methoxy-4-(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-(2-chlorophenyl)-14-[[3-iodo-5-methoxy-4-(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 99652532) has the molecular formula C39H28ClIN2O3S and a molecular weight of 767.09 g/mol. Its IUPAC name is (11S,14Z)-11-(2-chlorophenyl)-14-[[3-iodo-5-methoxy-4-(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-(2-chlorophenyl)-14-[[3-iodo-5-methoxy-4-(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: 99652532
• Molecular Formula: C39H28ClIN2O3S
• Molecular Weight: 767.09 g/mol
• Exact Mass: 766.06
• IUPAC Name: (11S,14Z)-11-(2-chlorophenyl)-14-[[3-iodo-5-methoxy-4-(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: COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C39H28ClIN2O3S/c1-45-33-20-23(19-32(41)37(33)46-22-26-12-8-11-24-9-2-4-13-27(24)26)21-34-38(44)43-36(29-15-6-7-16-31(29)40)30-18-17-25-10-3-5-14-28(25)35(30)42-39(43)47-34/h2-16,19-21,36H,17-18,22H2,1H3/b34-21-/t36-/m1/s1
• InChIKey: FHRWDTUNHSOCET-ZXXDOZTISA-N
• XLogP: 8.32
• TPSA: 52.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.09
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11S,14Z)-11-(2-chlorophenyl)-14-[[3-iodo-5-methoxy-4-(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-(2-chlorophenyl)-14-[[3-iodo-5-methoxy-4-(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 99652532) is (11S,14Z)-11-(2-chlorophenyl)-14-[[3-iodo-5-methoxy-4-(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-(2-chlorophenyl)-14-[[3-iodo-5-methoxy-4-(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-(2-chlorophenyl)-14-[[3-iodo-5-methoxy-4-(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 COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2Cl)C2=C(N=3)c3ccccc3CC2)cc(I)c1OCc1cccc2ccccc12.

What is the InChIKey of (11S,14Z)-11-(2-chlorophenyl)-14-[[3-iodo-5-methoxy-4-(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 FHRWDTUNHSOCET-ZXXDOZTISA-N. The full InChI is InChI=1S/C39H28ClIN2O3S/c1-45-33-20-23(19-32(41)37(33)46-22-26-12-8-11-24-9-2-4-13-27(24)26)21-34-38(44)43-36(29-15-6-7-16-31(29)40)30-18-17-25-10-3-5-14-28(25)35(30)42-39(43)47-34/h2-16,19-21,36H,17-18,22H2,1H3/b34-21-/t36-/m1/s1.

What are the key properties of (11S,14Z)-11-(2-chlorophenyl)-14-[[3-iodo-5-methoxy-4-(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-(2-chlorophenyl)-14-[[3-iodo-5-methoxy-4-(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 767.09 g/mol, XLogP of 8.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14Z)-11-(2-chlorophenyl)-14-[[3-iodo-5-methoxy-4-(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 99652532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).