(1R,2R,9R,10S,11S,12S,16R)-9-(4-chlorophenyl)-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C25H18ClN3O5S2 — CID 19250704

About (1R,2R,9R,10S,11S,12S,16R)-9-(4-chlorophenyl)-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,2R,9R,10S,11S,12S,16R)-9-(4-chlorophenyl)-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 19250704) has the molecular formula C25H18ClN3O5S2 and a molecular weight of 540.02 g/mol. Its IUPAC name is (1R,2R,9R,10S,11S,12S,16R)-9-(4-chlorophenyl)-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

• Compound Name: (1R,2R,9R,10S,11S,12S,16R)-9-(4-chlorophenyl)-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• PubChem CID: 19250704
• Molecular Formula: C25H18ClN3O5S2
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.04
• IUPAC Name: (1R,2R,9R,10S,11S,12S,16R)-9-(4-chlorophenyl)-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: O=C1[C@H]2[C@H]3C[C@@H]([C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@H]1[C@H](c2ccc(Cl)cc2)c2sc(=O)[nH]c2S[C@H]31
• InChI: InChI=1S/C25H18ClN3O5S2/c26-11-3-1-10(2-4-11)16-17-14-9-15(20(17)35-22-21(16)36-25(32)27-22)19-18(14)23(30)28(24(19)31)12-5-7-13(8-6-12)29(33)34/h1-8,14-20H,9H2,(H,27,32)/t14-,15-,16+,17+,18+,19+,20-/m1/s1
• InChIKey: DJDDCFFQNPOUNR-LFGUEBOJSA-N
• XLogP: 4.68
• TPSA: 113.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R,10S,11S,12S,16R)-9-(4-chlorophenyl)-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of (1R,2R,9R,10S,11S,12S,16R)-9-(4-chlorophenyl)-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 19250704) is (1R,2R,9R,10S,11S,12S,16R)-9-(4-chlorophenyl)-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for (1R,2R,9R,10S,11S,12S,16R)-9-(4-chlorophenyl)-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for (1R,2R,9R,10S,11S,12S,16R)-9-(4-chlorophenyl)-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is O=C1[C@H]2[C@H]3C[C@@H]([C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1)[C@H]1[C@H](c2ccc(Cl)cc2)c2sc(=O)[nH]c2S[C@H]31.

What is the InChIKey of (1R,2R,9R,10S,11S,12S,16R)-9-(4-chlorophenyl)-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is DJDDCFFQNPOUNR-LFGUEBOJSA-N. The full InChI is InChI=1S/C25H18ClN3O5S2/c26-11-3-1-10(2-4-11)16-17-14-9-15(20(17)35-22-21(16)36-25(32)27-22)19-18(14)23(30)28(24(19)31)12-5-7-13(8-6-12)29(33)34/h1-8,14-20H,9H2,(H,27,32)/t14-,15-,16+,17+,18+,19+,20-/m1/s1.

What are the key properties of (1R,2R,9R,10S,11S,12S,16R)-9-(4-chlorophenyl)-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(1R,2R,9R,10S,11S,12S,16R)-9-(4-chlorophenyl)-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 540.02 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9R,10S,11S,12S,16R)-9-(4-chlorophenyl)-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 19250704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).