(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-ethyl-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C37H35ClN4O6S — CID 6658291

About (3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-ethyl-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-ethyl-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6658291) has the molecular formula C37H35ClN4O6S and a molecular weight of 699.23 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-ethyl-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: (3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-ethyl-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 6658291
• Molecular Formula: C37H35ClN4O6S
• Molecular Weight: 699.23 g/mol
• Exact Mass: 698.20
• IUPAC Name: (3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-ethyl-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: CCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)[C@@]2(C)[C@H]3c2ccc(O)cc2OC)C1=O
• InChI: InChI=1S/C37H35ClN4O6S/c1-6-41-33(44)22-11-10-20-24(30(22)35(41)46)15-25-34(45)42(36(47)37(25,3)31(20)21-9-8-19(43)14-27(21)48-5)29-16-26(39-40(29)4)32-17(2)23-13-18(38)7-12-28(23)49-32/h7-10,12-14,16,22,24-25,30-31,43H,6,11,15H2,1-5H3/t22-,24+,25-,30-,31+,37+/m0/s1
• InChIKey: QNBNVFDGAFZYHV-RFXOOTROSA-N
• XLogP: 6.23
• TPSA: 122.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.23
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-ethyl-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-ethyl-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6658291) is (3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-ethyl-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-ethyl-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-ethyl-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCN1C(=O)[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)[C@@]2(C)[C@H]3c2ccc(O)cc2OC)C1=O.

What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-ethyl-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is QNBNVFDGAFZYHV-RFXOOTROSA-N. The full InChI is InChI=1S/C37H35ClN4O6S/c1-6-41-33(44)22-11-10-20-24(30(22)35(41)46)15-25-34(45)42(36(47)37(25,3)31(20)21-9-8-19(43)14-27(21)48-5)29-16-26(39-40(29)4)32-17(2)23-13-18(38)7-12-28(23)49-32/h7-10,12-14,16,22,24-25,30-31,43H,6,11,15H2,1-5H3/t22-,24+,25-,30-,31+,37+/m0/s1.

What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-ethyl-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-ethyl-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 699.23 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-ethyl-6-(4-hydroxy-2-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6658291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).