(3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione

C19H17NO4S — CID 139260068

IUPAC(3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
SMILESCOc1ccc(N2C(=O)[C@H]3[C@H](Sc4cc(C)ccc4[C@@H]3O)C2=O)cc1
InChIInChI=1S/C19H17NO4S/c1-10-3-8-13-14(9-10)25-17-15(16(13)21)18(22)20(19(17)23)11-4-6-12(24-2)7-5-11/h3-9,15-17,21H,1-2H3/t15-,16+,17+/m1/s1
InChIKeyTURYNQFOWFJXGR-IKGGRYGDSA-N
MW355.42 g/mol
LogP2.70
Rot. Bonds2

About (3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione

(3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione (PubChem CID 139260068) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is (3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
PubChem CID139260068
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name(3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
SMILESCOc1ccc(N2C(=O)[C@H]3[C@H](Sc4cc(C)ccc4[C@@H]3O)C2=O)cc1
InChIInChI=1S/C19H17NO4S/c1-10-3-8-13-14(9-10)25-17-15(16(13)21)18(22)20(19(17)23)11-4-6-12(24-2)7-5-11/h3-9,15-17,21H,1-2H3/t15-,16+,17+/m1/s1
InChIKeyTURYNQFOWFJXGR-IKGGRYGDSA-N
XLogP2.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-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'-(4-methoxyphenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
CID 134956126
(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)-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
(3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260073
(3aS,9R,9aS)-9-hydroxy-2-(2-methoxyphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 101436000

Frequently Asked Questions

What is the IUPAC name of (3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione (CID 139260068) is (3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione is COc1ccc(N2C(=O)[C@H]3[C@H](Sc4cc(C)ccc4[C@@H]3O)C2=O)cc1.
What is the InChIKey of (3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The InChIKey is TURYNQFOWFJXGR-IKGGRYGDSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-10-3-8-13-14(9-10)25-17-15(16(13)21)18(22)20(19(17)23)11-4-6-12(24-2)7-5-11/h3-9,15-17,21H,1-2H3/t15-,16+,17+/m1/s1.
What are the key properties of (3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
(3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione has a molecular weight of 355.42 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione is sourced from PubChem (CID 139260068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).