(11R,14E)-11-(2-methoxyphenyl)-14-[[5-(4-methyl-2-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

C33H25N3O5S — CID 124538682

About (11R,14E)-11-(2-methoxyphenyl)-14-[[5-(4-methyl-2-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

(11R,14E)-11-(2-methoxyphenyl)-14-[[5-(4-methyl-2-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 124538682) has the molecular formula C33H25N3O5S and a molecular weight of 575.65 g/mol. Its IUPAC name is (11R,14E)-11-(2-methoxyphenyl)-14-[[5-(4-methyl-2-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: (11R,14E)-11-(2-methoxyphenyl)-14-[[5-(4-methyl-2-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: 124538682
• Molecular Formula: C33H25N3O5S
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.15
• IUPAC Name: (11R,14E)-11-(2-methoxyphenyl)-14-[[5-(4-methyl-2-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: COc1ccccc1[C@H]1C2=C(N=c3s/c(=C/c4ccc(-c5ccc(C)cc5[N+](=O)[O-])o4)c(=O)n31)c1ccccc1CC2
• InChI: InChI=1S/C33H25N3O5S/c1-19-11-14-23(26(17-19)36(38)39)28-16-13-21(41-28)18-29-32(37)35-31(24-9-5-6-10-27(24)40-2)25-15-12-20-7-3-4-8-22(20)30(25)34-33(35)42-29/h3-11,13-14,16-18,31H,12,15H2,1-2H3/b29-18+/t31-/m0/s1
• InChIKey: NEYONHSNFBGLAE-NBQDTTAVSA-N
• XLogP: 5.80
• TPSA: 99.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 (11R,14E)-11-(2-methoxyphenyl)-14-[[5-(4-methyl-2-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 (11R,14E)-11-(2-methoxyphenyl)-14-[[5-(4-methyl-2-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 124538682) is (11R,14E)-11-(2-methoxyphenyl)-14-[[5-(4-methyl-2-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 (11R,14E)-11-(2-methoxyphenyl)-14-[[5-(4-methyl-2-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 (11R,14E)-11-(2-methoxyphenyl)-14-[[5-(4-methyl-2-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 COc1ccccc1[C@H]1C2=C(N=c3s/c(=C/c4ccc(-c5ccc(C)cc5[N+](=O)[O-])o4)c(=O)n31)c1ccccc1CC2.

What is the InChIKey of (11R,14E)-11-(2-methoxyphenyl)-14-[[5-(4-methyl-2-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 NEYONHSNFBGLAE-NBQDTTAVSA-N. The full InChI is InChI=1S/C33H25N3O5S/c1-19-11-14-23(26(17-19)36(38)39)28-16-13-21(41-28)18-29-32(37)35-31(24-9-5-6-10-27(24)40-2)25-15-12-20-7-3-4-8-22(20)30(25)34-33(35)42-29/h3-11,13-14,16-18,31H,12,15H2,1-2H3/b29-18+/t31-/m0/s1.

What are the key properties of (11R,14E)-11-(2-methoxyphenyl)-14-[[5-(4-methyl-2-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?

(11R,14E)-11-(2-methoxyphenyl)-14-[[5-(4-methyl-2-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 575.65 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,14E)-11-(2-methoxyphenyl)-14-[[5-(4-methyl-2-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 124538682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).