(3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione

C19H17NO4S — CID 139260073

About (3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione

(3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione (PubChem CID 139260073) 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)-7-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)-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
• PubChem CID: 139260073
• Molecular Formula: C19H17NO4S
• Molecular Weight: 355.42 g/mol
• Exact Mass: 355.09
• IUPAC Name: (3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
• SMILES: COc1ccc(N2C(=O)[C@H]3[C@H](Sc4ccc(C)cc4[C@@H]3O)C2=O)cc1
• InChI: InChI=1S/C19H17NO4S/c1-10-3-8-14-13(9-10)16(21)15-17(25-14)19(23)20(18(15)22)11-4-6-12(24-2)7-5-11/h3-9,15-17,21H,1-2H3/t15-,16+,17+/m1/s1
• InChIKey: TUODJDLFPIZDAL-IKGGRYGDSA-N
• XLogP: 2.70
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.42
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-7-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)-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione (CID 139260073) is (3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-7-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)-7-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)-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione is COc1ccc(N2C(=O)[C@H]3[C@H](Sc4ccc(C)cc4[C@@H]3O)C2=O)cc1.

What is the InChIKey of (3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?

The InChIKey is TUODJDLFPIZDAL-IKGGRYGDSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-10-3-8-14-13(9-10)16(21)15-17(25-14)19(23)20(18(15)22)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)-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?

(3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-7-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)-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione is sourced from PubChem (CID 139260073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).