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

C18H15NO3S — CID 139260066

IUPAC(3aS,9R,9aS)-9-hydroxy-2-(2-methylphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
SMILESCc1ccccc1N1C(=O)[C@H]2[C@H](Sc3ccccc3[C@@H]2O)C1=O
InChIInChI=1S/C18H15NO3S/c1-10-6-2-4-8-12(10)19-17(21)14-15(20)11-7-3-5-9-13(11)23-16(14)18(19)22/h2-9,14-16,20H,1H3/t14-,15+,16+/m1/s1
InChIKeyWVLCXSLDRVPBPR-PMPSAXMXSA-N
MW325.39 g/mol
LogP2.69
Rot. Bonds1

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

(3aS,9R,9aS)-9-hydroxy-2-(2-methylphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione (PubChem CID 139260066) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is (3aS,9R,9aS)-9-hydroxy-2-(2-methylphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,9R,9aS)-9-hydroxy-2-(2-methylphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
PubChem CID139260066
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name(3aS,9R,9aS)-9-hydroxy-2-(2-methylphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
SMILESCc1ccccc1N1C(=O)[C@H]2[C@H](Sc3ccccc3[C@@H]2O)C1=O
InChIInChI=1S/C18H15NO3S/c1-10-6-2-4-8-12(10)19-17(21)14-15(20)11-7-3-5-9-13(11)23-16(14)18(19)22/h2-9,14-16,20H,1H3/t14-,15+,16+/m1/s1
InChIKeyWVLCXSLDRVPBPR-PMPSAXMXSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
ethyl (2'R,3S,4'R)-4'-hydroxy-2-oxospiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2'-carboxylate
CID 134956128
(2S,3R)-1'-benzyl-3-hydroxy-3-methylspiro[1-benzothiophene-2,3'-indole]-2'-one
CID 138978387
(2S,3R)-3-hydroxy-1',3-dimethylspiro[1-benzothiophene-2,3'-indole]-2'-one
CID 138978389
(2S,3R)-1'-benzyl-3-butyl-3-hydroxyspiro[1-benzothiophene-2,3'-indole]-2'-one
CID 138978391

Frequently Asked Questions

What is the IUPAC name of (3aS,9R,9aS)-9-hydroxy-2-(2-methylphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,9R,9aS)-9-hydroxy-2-(2-methylphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione (CID 139260066) is (3aS,9R,9aS)-9-hydroxy-2-(2-methylphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aS,9R,9aS)-9-hydroxy-2-(2-methylphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,9R,9aS)-9-hydroxy-2-(2-methylphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione is Cc1ccccc1N1C(=O)[C@H]2[C@H](Sc3ccccc3[C@@H]2O)C1=O.
What is the InChIKey of (3aS,9R,9aS)-9-hydroxy-2-(2-methylphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The InChIKey is WVLCXSLDRVPBPR-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-10-6-2-4-8-12(10)19-17(21)14-15(20)11-7-3-5-9-13(11)23-16(14)18(19)22/h2-9,14-16,20H,1H3/t14-,15+,16+/m1/s1.
What are the key properties of (3aS,9R,9aS)-9-hydroxy-2-(2-methylphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
(3aS,9R,9aS)-9-hydroxy-2-(2-methylphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione has a molecular weight of 325.39 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9R,9aS)-9-hydroxy-2-(2-methylphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione is sourced from PubChem (CID 139260066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).