(9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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

C32H30BrN3O7S2 — CID 78581226

About (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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

(9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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 78581226) has the molecular formula C32H30BrN3O7S2 and a molecular weight of 712.64 g/mol. Its IUPAC name is (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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: (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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: 78581226
• Molecular Formula: C32H30BrN3O7S2
• Molecular Weight: 712.64 g/mol
• Exact Mass: 711.07
• IUPAC Name: (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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)C3C4CC(C3C2=O)C2C(c3cc(Br)ccc3OCC(=O)N3CCOCC3)c3sc(=O)[nH]c3SC42)cc1
• InChI: InChI=1S/C32H30BrN3O7S2/c1-41-17-5-3-16(4-6-17)36-30(38)25-19-13-20(26(25)31(36)39)27-24(19)23(28-29(44-27)34-32(40)45-28)18-12-15(33)2-7-21(18)43-14-22(37)35-8-10-42-11-9-35/h2-7,12,19-20,23-27H,8-11,13-14H2,1H3,(H,34,40)
• InChIKey: JJUADBHKITYFAG-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 118.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.64
LogP ≤ 5	4.12
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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 (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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 78581226) is (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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 (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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 (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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)C3C4CC(C3C2=O)C2C(c3cc(Br)ccc3OCC(=O)N3CCOCC3)c3sc(=O)[nH]c3SC42)cc1.

What is the InChIKey of (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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 JJUADBHKITYFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30BrN3O7S2/c1-41-17-5-3-16(4-6-17)36-30(38)25-19-13-20(26(25)31(36)39)27-24(19)23(28-29(44-27)34-32(40)45-28)18-12-15(33)2-7-21(18)43-14-22(37)35-8-10-42-11-9-35/h2-7,12,19-20,23-27H,8-11,13-14H2,1H3,(H,34,40).

What are the key properties of (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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?

(9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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 712.64 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-[5-bromo-2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-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 78581226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).