(3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione

C20H19NO3S — CID 139260076

IUPAC(3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
SMILESCc1cc(C)cc(N2C(=O)[C@H]3[C@H](Sc4ccc(C)cc4[C@@H]3O)C2=O)c1
InChIInChI=1S/C20H19NO3S/c1-10-4-5-15-14(9-10)17(22)16-18(25-15)20(24)21(19(16)23)13-7-11(2)6-12(3)8-13/h4-9,16-18,22H,1-3H3/t16-,17+,18+/m1/s1
InChIKeyNJQPFQRMTSJLJS-SQNIBIBYSA-N
MW353.44 g/mol
LogP3.31
Rot. Bonds1

About (3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione

(3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione (PubChem CID 139260076) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is (3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
PubChem CID139260076
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC Name(3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
SMILESCc1cc(C)cc(N2C(=O)[C@H]3[C@H](Sc4ccc(C)cc4[C@@H]3O)C2=O)c1
InChIInChI=1S/C20H19NO3S/c1-10-4-5-15-14(9-10)17(22)16-18(25-15)20(24)21(19(16)23)13-7-11(2)6-12(3)8-13/h4-9,16-18,22H,1-3H3/t16-,17+,18+/m1/s1
InChIKeyNJQPFQRMTSJLJS-SQNIBIBYSA-N
XLogP3.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione with MolForge

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Related Compounds

(3aS,9R,9aS)-2-(4-bromophenyl)-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 23629331
(3aS,9R,9aS)-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 101435999
(3aS,9R,9aS)-9-hydroxy-7-methyl-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 101436001
(3aS,9R,9aS)-9-hydroxy-6-methyl-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 101436002
(3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 101436004
(3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 101436005
(2'S,3S,4'R)-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
CID 132579085
(2'S,3S,4'R)-4'-hydroxy-2'-propylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
CID 134956127
(3aS,9R,9aS)-9-hydroxy-2-(2-methylphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260066
(3aS,9R,9aS)-2-(4-bromophenyl)-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260069
(3aS,9R,9aS)-9-hydroxy-6-methyl-2-(2-methylphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260070
(3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260071

Frequently Asked Questions

What is the IUPAC name of (3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione (CID 139260076) is (3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione is Cc1cc(C)cc(N2C(=O)[C@H]3[C@H](Sc4ccc(C)cc4[C@@H]3O)C2=O)c1.
What is the InChIKey of (3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The InChIKey is NJQPFQRMTSJLJS-SQNIBIBYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-10-4-5-15-14(9-10)17(22)16-18(25-15)20(24)21(19(16)23)13-7-11(2)6-12(3)8-13/h4-9,16-18,22H,1-3H3/t16-,17+,18+/m1/s1.
What are the key properties of (3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
(3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione has a molecular weight of 353.44 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione is sourced from PubChem (CID 139260076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).