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

C33H26ClN3O7S2 — CID 43849537

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

(1R,11S)-9-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-14-(4-methoxyphenyl)-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 43849537) has the molecular formula C33H26ClN3O7S2 and a molecular weight of 676.17 g/mol. Its IUPAC name is (1R,11S)-9-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-14-(4-methoxyphenyl)-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,11S)-9-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-14-(4-methoxyphenyl)-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: 43849537
• Molecular Formula: C33H26ClN3O7S2
• Molecular Weight: 676.17 g/mol
• Exact Mass: 675.09
• IUPAC Name: (1R,11S)-9-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: COc1ccc(N2C(=O)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4C(c4cc([N+](=O)[O-])ccc4OCc4ccc(Cl)cc4)C32)cc1
• InChI: InChI=1S/C33H26ClN3O7S2/c1-43-19-9-6-17(7-10-19)36-31(38)26-21-13-22(27(26)32(36)39)28-25(21)24(29-30(45-28)35-33(40)46-29)20-12-18(37(41)42)8-11-23(20)44-14-15-2-4-16(34)5-3-15/h2-12,21-22,24-28H,13-14H2,1H3,(H,35,40)/t21-,22-,24?,25?,26?,27?,28?/m1/s1
• InChIKey: BLYDNOXOICEIHQ-JPBQIDROSA-N
• XLogP: 6.26
• TPSA: 131.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.17
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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,11S)-9-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-14-(4-methoxyphenyl)-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,11S)-9-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 43849537) is (1R,11S)-9-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-14-(4-methoxyphenyl)-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,11S)-9-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-14-(4-methoxyphenyl)-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,11S)-9-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-14-(4-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is COc1ccc(N2C(=O)C3C(C2=O)[C@@H]2C[C@H]3C3Sc4[nH]c(=O)sc4C(c4cc([N+](=O)[O-])ccc4OCc4ccc(Cl)cc4)C32)cc1.

What is the InChIKey of (1R,11S)-9-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-14-(4-methoxyphenyl)-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 BLYDNOXOICEIHQ-JPBQIDROSA-N. The full InChI is InChI=1S/C33H26ClN3O7S2/c1-43-19-9-6-17(7-10-19)36-31(38)26-21-13-22(27(26)32(36)39)28-25(21)24(29-30(45-28)35-33(40)46-29)20-12-18(37(41)42)8-11-23(20)44-14-15-2-4-16(34)5-3-15/h2-12,21-22,24-28H,13-14H2,1H3,(H,35,40)/t21-,22-,24?,25?,26?,27?,28?/m1/s1.

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

(1R,11S)-9-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-14-(4-methoxyphenyl)-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 676.17 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S)-9-[2-[(4-chlorophenyl)methoxy]-5-nitrophenyl]-14-(4-methoxyphenyl)-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 43849537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).