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

C52H47ClN4O8S — CID 6658423

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C=Cc6cc(OC)ccc6OC)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)[C@@]23C)ccc1O
InChIInChI=1S/C52H47ClN4O8S/c1-7-65-42-23-30(12-19-40(42)58)46-34-17-18-35-45(50(61)56(48(35)59)32-14-9-28(10-15-32)8-11-29-22-33(63-5)16-20-41(29)64-6)37(34)25-38-49(60)57(51(62)52(38,46)3)44-26-39(54-55(44)4)47-27(2)36-24-31(53)13-21-43(36)66-47/h8-17,19-24,26,35,37-38,45-46,58H,7,18,25H2,1-6H3/t35-,37+,38-,45-,46-,52+/m0/s1
InChIKeyDABIMHXLMCUUHP-KSFPGIDRSA-N
MW923.49 g/mol
LogP9.99
Rot. Bonds10

About (3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-ethoxy-4-hydroxyphenyl)-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-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6658423) has the molecular formula C52H47ClN4O8S and a molecular weight of 923.49 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-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-ethoxy-4-hydroxyphenyl)-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-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6658423
Molecular FormulaC52H47ClN4O8S
Molecular Weight923.49 g/mol
Exact Mass922.28
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C=Cc6cc(OC)ccc6OC)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)[C@@]23C)ccc1O
InChIInChI=1S/C52H47ClN4O8S/c1-7-65-42-23-30(12-19-40(42)58)46-34-17-18-35-45(50(61)56(48(35)59)32-14-9-28(10-15-32)8-11-29-22-33(63-5)16-20-41(29)64-6)37(34)25-38-49(60)57(51(62)52(38,46)3)44-26-39(54-55(44)4)47-27(2)36-24-31(53)13-21-43(36)66-47/h8-17,19-24,26,35,37-38,45-46,58H,7,18,25H2,1-6H3/t35-,37+,38-,45-,46-,52+/m0/s1
InChIKeyDABIMHXLMCUUHP-KSFPGIDRSA-N
XLogP9.99
TPSA140.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.49
LogP ≤ 59.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(4-hydroxy-3-methylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658081
8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(2-hydroxy-4,6-dimethoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3594243
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxy-3-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656827
2-(4-anilinophenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4062003
[3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 6658439
(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-ethylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657612
(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-hydroxy-6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6659103
(3aS,6R,6aS,9aR,10aS,10bR)-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658347
2-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4995135
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-(4-ethylphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6658752
[3-[8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 3268089
(3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(2-hydroxy-5-methoxyphenyl)-6a-methyl-2-(4-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656718

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-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-ethoxy-4-hydroxyphenyl)-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-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6658423) is (3aS,6R,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-ethoxy-4-hydroxyphenyl)-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-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-ethoxy-4-hydroxyphenyl)-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-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is CCOc1cc([C@H]2C3=CC[C@@H]4C(=O)N(c5ccc(C=Cc6cc(OC)ccc6OC)cc5)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4cc(-c5sc6ccc(Cl)cc6c5C)nn4C)C(=O)[C@@]23C)ccc1O.
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-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is DABIMHXLMCUUHP-KSFPGIDRSA-N. The full InChI is InChI=1S/C52H47ClN4O8S/c1-7-65-42-23-30(12-19-40(42)58)46-34-17-18-35-45(50(61)56(48(35)59)32-14-9-28(10-15-32)8-11-29-22-33(63-5)16-20-41(29)64-6)37(34)25-38-49(60)57(51(62)52(38,46)3)44-26-39(54-55(44)4)47-27(2)36-24-31(53)13-21-43(36)66-47/h8-17,19-24,26,35,37-38,45-46,58H,7,18,25H2,1-6H3/t35-,37+,38-,45-,46-,52+/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-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-ethoxy-4-hydroxyphenyl)-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-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-ethoxy-4-hydroxyphenyl)-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 923.49 g/mol, XLogP of 9.99, 10 rotatable bonds, 1 hydrogen bond donors, and 11 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-[4-[2-(2,5-dimethoxyphenyl)ethenyl]phenyl]-6-(3-ethoxy-4-hydroxyphenyl)-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 6658423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).