(11S)-11-(2-chlorophenyl)-14-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C32H22ClN3O4S — CID 129442194

About (11S)-11-(2-chlorophenyl)-14-[[5-(4-methyl-3-nitrophenyl)furan-2-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)-11-(2-chlorophenyl)-14-[[5-(4-methyl-3-nitrophenyl)furan-2-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 129442194) has the molecular formula C32H22ClN3O4S and a molecular weight of 580.07 g/mol. Its IUPAC name is (11S)-11-(2-chlorophenyl)-14-[[5-(4-methyl-3-nitrophenyl)furan-2-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)-11-(2-chlorophenyl)-14-[[5-(4-methyl-3-nitrophenyl)furan-2-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: 129442194
• Molecular Formula: C32H22ClN3O4S
• Molecular Weight: 580.07 g/mol
• Exact Mass: 579.10
• IUPAC Name: (11S)-11-(2-chlorophenyl)-14-[[5-(4-methyl-3-nitrophenyl)furan-2-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: Cc1ccc(-c2ccc(C=c3sc4n(c3=O)[C@H](c3ccccc3Cl)C3=C(N=4)c4ccccc4CC3)o2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C32H22ClN3O4S/c1-18-10-11-20(16-26(18)36(38)39)27-15-13-21(40-27)17-28-31(37)35-30(23-8-4-5-9-25(23)33)24-14-12-19-6-2-3-7-22(19)29(24)34-32(35)41-28/h2-11,13,15-17,30H,12,14H2,1H3/t30-/m1/s1
• InChIKey: FJARCURRMDMBNY-SSEXGKCCSA-N
• XLogP: 6.45
• TPSA: 90.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.07
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11S)-11-(2-chlorophenyl)-14-[[5-(4-methyl-3-nitrophenyl)furan-2-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)-11-(2-chlorophenyl)-14-[[5-(4-methyl-3-nitrophenyl)furan-2-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 129442194) is (11S)-11-(2-chlorophenyl)-14-[[5-(4-methyl-3-nitrophenyl)furan-2-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)-11-(2-chlorophenyl)-14-[[5-(4-methyl-3-nitrophenyl)furan-2-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)-11-(2-chlorophenyl)-14-[[5-(4-methyl-3-nitrophenyl)furan-2-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 Cc1ccc(-c2ccc(C=c3sc4n(c3=O)[C@H](c3ccccc3Cl)C3=C(N=4)c4ccccc4CC3)o2)cc1[N+](=O)[O-].

What is the InChIKey of (11S)-11-(2-chlorophenyl)-14-[[5-(4-methyl-3-nitrophenyl)furan-2-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 FJARCURRMDMBNY-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H22ClN3O4S/c1-18-10-11-20(16-26(18)36(38)39)27-15-13-21(40-27)17-28-31(37)35-30(23-8-4-5-9-25(23)33)24-14-12-19-6-2-3-7-22(19)29(24)34-32(35)41-28/h2-11,13,15-17,30H,12,14H2,1H3/t30-/m1/s1.

What are the key properties of (11S)-11-(2-chlorophenyl)-14-[[5-(4-methyl-3-nitrophenyl)furan-2-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)-11-(2-chlorophenyl)-14-[[5-(4-methyl-3-nitrophenyl)furan-2-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 580.07 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-(2-chlorophenyl)-14-[[5-(4-methyl-3-nitrophenyl)furan-2-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 129442194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).