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

C19H17NO3S — CID 101436005

IUPAC(3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
SMILESCc1cc(C)cc(N2C(=O)[C@H]3[C@H](Sc4ccccc4[C@@H]3O)C2=O)c1
InChIInChI=1S/C19H17NO3S/c1-10-7-11(2)9-12(8-10)20-18(22)15-16(21)13-5-3-4-6-14(13)24-17(15)19(20)23/h3-9,15-17,21H,1-2H3/t15-,16+,17+/m1/s1
InChIKeyVMEVTBMWTAUTOP-IKGGRYGDSA-N
MW339.42 g/mol
LogP3.00
Rot. Bonds1

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

(3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione (PubChem CID 101436005) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is (3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-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-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
PubChem CID101436005
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name(3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
SMILESCc1cc(C)cc(N2C(=O)[C@H]3[C@H](Sc4ccccc4[C@@H]3O)C2=O)c1
InChIInChI=1S/C19H17NO3S/c1-10-7-11(2)9-12(8-10)20-18(22)15-16(21)13-5-3-4-6-14(13)24-17(15)19(20)23/h3-9,15-17,21H,1-2H3/t15-,16+,17+/m1/s1
InChIKeyVMEVTBMWTAUTOP-IKGGRYGDSA-N
XLogP3.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
(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)-2-benzyl-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260065
(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-2-(4-methoxyphenyl)-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260068
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-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-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione (CID 101436005) is (3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-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-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-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione is Cc1cc(C)cc(N2C(=O)[C@H]3[C@H](Sc4ccccc4[C@@H]3O)C2=O)c1.
What is the InChIKey of (3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The InChIKey is VMEVTBMWTAUTOP-IKGGRYGDSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-10-7-11(2)9-12(8-10)20-18(22)15-16(21)13-5-3-4-6-14(13)24-17(15)19(20)23/h3-9,15-17,21H,1-2H3/t15-,16+,17+/m1/s1.
What are the key properties of (3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
(3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione has a molecular weight of 339.42 g/mol, XLogP of 3.00, 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-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione is sourced from PubChem (CID 101436005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).