(9S)-14-(4-bromophenyl)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C32H23BrCl2N2O4S2 — CID 78578899

About (9S)-14-(4-bromophenyl)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(9S)-14-(4-bromophenyl)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-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 78578899) has the molecular formula C32H23BrCl2N2O4S2 and a molecular weight of 714.49 g/mol. Its IUPAC name is (9S)-14-(4-bromophenyl)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-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: (9S)-14-(4-bromophenyl)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-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: 78578899
• Molecular Formula: C32H23BrCl2N2O4S2
• Molecular Weight: 714.49 g/mol
• Exact Mass: 711.97
• IUPAC Name: (9S)-14-(4-bromophenyl)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-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=C1C2C3CC(C2C(=O)N1c1ccc(Br)cc1)C1C(c2cc(Cl)ccc2OCc2cccc(Cl)c2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C32H23BrCl2N2O4S2/c33-15-4-7-18(8-5-15)37-30(38)25-20-12-21(26(25)31(37)39)27-24(20)23(28-29(42-27)36-32(40)43-28)19-11-17(35)6-9-22(19)41-13-14-2-1-3-16(34)10-14/h1-11,20-21,23-27H,12-13H2,(H,36,40)
• InChIKey: QQOWYKXDGLTLOY-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.49
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S)-14-(4-bromophenyl)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-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 (9S)-14-(4-bromophenyl)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 78578899) is (9S)-14-(4-bromophenyl)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-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 (9S)-14-(4-bromophenyl)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-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 (9S)-14-(4-bromophenyl)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-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=C1C2C3CC(C2C(=O)N1c1ccc(Br)cc1)C1C(c2cc(Cl)ccc2OCc2cccc(Cl)c2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of (9S)-14-(4-bromophenyl)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-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 QQOWYKXDGLTLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23BrCl2N2O4S2/c33-15-4-7-18(8-5-15)37-30(38)25-20-12-21(26(25)31(37)39)27-24(20)23(28-29(42-27)36-32(40)43-28)19-11-17(35)6-9-22(19)41-13-14-2-1-3-16(34)10-14/h1-11,20-21,23-27H,12-13H2,(H,36,40).

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

(9S)-14-(4-bromophenyl)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-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 714.49 g/mol, XLogP of 7.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-14-(4-bromophenyl)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-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 78578899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).