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

C27H17Cl2IN2OS — CID 129441738

About (11S)-11-(2,4-dichlorophenyl)-14-[(2-iodophenyl)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-iodophenyl)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 129441738) has the molecular formula C27H17Cl2IN2OS and a molecular weight of 615.32 g/mol. Its IUPAC name is (11S)-11-(2,4-dichlorophenyl)-14-[(2-iodophenyl)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-iodophenyl)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: 129441738
• Molecular Formula: C27H17Cl2IN2OS
• Molecular Weight: 615.32 g/mol
• Exact Mass: 613.95
• IUPAC Name: (11S)-11-(2,4-dichlorophenyl)-14-[(2-iodophenyl)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(=Cc2ccccc2I)sc2n1[C@H](c1ccc(Cl)cc1Cl)C1=C(N=2)c2ccccc2CC1
• InChI: InChI=1S/C27H17Cl2IN2OS/c28-17-10-12-19(21(29)14-17)25-20-11-9-15-5-1-3-7-18(15)24(20)31-27-32(25)26(33)23(34-27)13-16-6-2-4-8-22(16)30/h1-8,10,12-14,25H,9,11H2/t25-/m1/s1
• InChIKey: BJFVQOCJIQXHNS-RUZDIDTESA-N
• XLogP: 6.23
• TPSA: 34.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.32
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S)-11-(2,4-dichlorophenyl)-14-[(2-iodophenyl)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-iodophenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 129441738) is (11S)-11-(2,4-dichlorophenyl)-14-[(2-iodophenyl)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-iodophenyl)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-iodophenyl)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(=Cc2ccccc2I)sc2n1[C@H](c1ccc(Cl)cc1Cl)C1=C(N=2)c2ccccc2CC1.

What is the InChIKey of (11S)-11-(2,4-dichlorophenyl)-14-[(2-iodophenyl)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 BJFVQOCJIQXHNS-RUZDIDTESA-N. The full InChI is InChI=1S/C27H17Cl2IN2OS/c28-17-10-12-19(21(29)14-17)25-20-11-9-15-5-1-3-7-18(15)24(20)31-27-32(25)26(33)23(34-27)13-16-6-2-4-8-22(16)30/h1-8,10,12-14,25H,9,11H2/t25-/m1/s1.

What are the key properties of (11S)-11-(2,4-dichlorophenyl)-14-[(2-iodophenyl)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-iodophenyl)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 615.32 g/mol, XLogP of 6.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-(2,4-dichlorophenyl)-14-[(2-iodophenyl)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 129441738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).