[(3aS,4aR,7aS,8aR)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-1,3-dioxo-2-phenyl-3a,4,5,7,8,8a-hexahydropyrrolo[3,4-f]isoindol-7a-yl] N-thiophen-2-ylcarbamate

C28H27N3O7S2 — CID 46904267

IUPAC[(3aS,4aR,7aS,8aR)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-1,3-dioxo-2-phenyl-3a,4,5,7,8,8a-hexahydropyrrolo[3,4-f]isoindol-7a-yl] N-thiophen-2-ylcarbamate
SMILESCc1ccc(S(=O)(=O)N2C[C@]3(O)C[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4C[C@]3(OC(=O)Nc3cccs3)C2)cc1
InChIInChI=1S/C28H27N3O7S2/c1-18-9-11-20(12-10-18)40(36,37)30-16-27(35)14-21-22(25(33)31(24(21)32)19-6-3-2-4-7-19)15-28(27,17-30)38-26(34)29-23-8-5-13-39-23/h2-13,21-22,35H,14-17H2,1H3,(H,29,34)/t21-,22+,27+,28-/m0/s1
InChIKeyLQQGRTNZVHOCBC-IZHPJMONSA-N
MW581.67 g/mol
LogP3.38
Rot. Bonds5

About [(3aS,4aR,7aS,8aR)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-1,3-dioxo-2-phenyl-3a,4,5,7,8,8a-hexahydropyrrolo[3,4-f]isoindol-7a-yl] N-thiophen-2-ylcarbamate

[(3aS,4aR,7aS,8aR)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-1,3-dioxo-2-phenyl-3a,4,5,7,8,8a-hexahydropyrrolo[3,4-f]isoindol-7a-yl] N-thiophen-2-ylcarbamate (PubChem CID 46904267) has the molecular formula C28H27N3O7S2 and a molecular weight of 581.67 g/mol. Its IUPAC name is [(3aS,4aR,7aS,8aR)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-1,3-dioxo-2-phenyl-3a,4,5,7,8,8a-hexahydropyrrolo[3,4-f]isoindol-7a-yl] N-thiophen-2-ylcarbamate.

Molecular Properties

Compound Name[(3aS,4aR,7aS,8aR)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-1,3-dioxo-2-phenyl-3a,4,5,7,8,8a-hexahydropyrrolo[3,4-f]isoindol-7a-yl] N-thiophen-2-ylcarbamate
PubChem CID46904267
Molecular FormulaC28H27N3O7S2
Molecular Weight581.67 g/mol
Exact Mass581.13
IUPAC Name[(3aS,4aR,7aS,8aR)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-1,3-dioxo-2-phenyl-3a,4,5,7,8,8a-hexahydropyrrolo[3,4-f]isoindol-7a-yl] N-thiophen-2-ylcarbamate
SMILESCc1ccc(S(=O)(=O)N2C[C@]3(O)C[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4C[C@]3(OC(=O)Nc3cccs3)C2)cc1
InChIInChI=1S/C28H27N3O7S2/c1-18-9-11-20(12-10-18)40(36,37)30-16-27(35)14-21-22(25(33)31(24(21)32)19-6-3-2-4-7-19)15-28(27,17-30)38-26(34)29-23-8-5-13-39-23/h2-13,21-22,35H,14-17H2,1H3,(H,29,34)/t21-,22+,27+,28-/m0/s1
InChIKeyLQQGRTNZVHOCBC-IZHPJMONSA-N
XLogP3.38
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.67
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aS,4aR,7aS,8aR)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-1,3-dioxo-2-phenyl-3a,4,5,7,8,8a-hexahydropyrrolo[3,4-f]isoindol-7a-yl] N-thiophen-2-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4aR,7aS,8aR)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-1,3-dioxo-2-phenyl-3a,4,5,7,8,8a-hexahydropyrrolo[3,4-f]isoindol-7a-yl] N-thiophen-2-ylcarbamate?
The IUPAC name of [(3aS,4aR,7aS,8aR)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-1,3-dioxo-2-phenyl-3a,4,5,7,8,8a-hexahydropyrrolo[3,4-f]isoindol-7a-yl] N-thiophen-2-ylcarbamate (CID 46904267) is [(3aS,4aR,7aS,8aR)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-1,3-dioxo-2-phenyl-3a,4,5,7,8,8a-hexahydropyrrolo[3,4-f]isoindol-7a-yl] N-thiophen-2-ylcarbamate.
What is the SMILES notation for [(3aS,4aR,7aS,8aR)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-1,3-dioxo-2-phenyl-3a,4,5,7,8,8a-hexahydropyrrolo[3,4-f]isoindol-7a-yl] N-thiophen-2-ylcarbamate?
The canonical SMILES for [(3aS,4aR,7aS,8aR)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-1,3-dioxo-2-phenyl-3a,4,5,7,8,8a-hexahydropyrrolo[3,4-f]isoindol-7a-yl] N-thiophen-2-ylcarbamate is Cc1ccc(S(=O)(=O)N2C[C@]3(O)C[C@@H]4C(=O)N(c5ccccc5)C(=O)[C@@H]4C[C@]3(OC(=O)Nc3cccs3)C2)cc1.
What is the InChIKey of [(3aS,4aR,7aS,8aR)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-1,3-dioxo-2-phenyl-3a,4,5,7,8,8a-hexahydropyrrolo[3,4-f]isoindol-7a-yl] N-thiophen-2-ylcarbamate?
The InChIKey is LQQGRTNZVHOCBC-IZHPJMONSA-N. The full InChI is InChI=1S/C28H27N3O7S2/c1-18-9-11-20(12-10-18)40(36,37)30-16-27(35)14-21-22(25(33)31(24(21)32)19-6-3-2-4-7-19)15-28(27,17-30)38-26(34)29-23-8-5-13-39-23/h2-13,21-22,35H,14-17H2,1H3,(H,29,34)/t21-,22+,27+,28-/m0/s1.
What are the key properties of [(3aS,4aR,7aS,8aR)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-1,3-dioxo-2-phenyl-3a,4,5,7,8,8a-hexahydropyrrolo[3,4-f]isoindol-7a-yl] N-thiophen-2-ylcarbamate?
[(3aS,4aR,7aS,8aR)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-1,3-dioxo-2-phenyl-3a,4,5,7,8,8a-hexahydropyrrolo[3,4-f]isoindol-7a-yl] N-thiophen-2-ylcarbamate has a molecular weight of 581.67 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4aR,7aS,8aR)-4a-hydroxy-6-(4-methylphenyl)sulfonyl-1,3-dioxo-2-phenyl-3a,4,5,7,8,8a-hexahydropyrrolo[3,4-f]isoindol-7a-yl] N-thiophen-2-ylcarbamate is sourced from PubChem (CID 46904267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).