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

C19H17NO3S — CID 139260067

IUPAC(3aS,9R,9aS)-2-benzyl-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
SMILESCc1ccc2c(c1)S[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@H]2O
InChIInChI=1S/C19H17NO3S/c1-11-7-8-13-14(9-11)24-17-15(16(13)21)18(22)20(19(17)23)10-12-5-3-2-4-6-12/h2-9,15-17,21H,10H2,1H3/t15-,16+,17+/m1/s1
InChIKeyHWWNQGGTURJTGX-IKGGRYGDSA-N
MW339.42 g/mol
LogP2.69
Rot. Bonds2

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

(3aS,9R,9aS)-2-benzyl-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione (PubChem CID 139260067) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is (3aS,9R,9aS)-2-benzyl-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,9R,9aS)-2-benzyl-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
PubChem CID139260067
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name(3aS,9R,9aS)-2-benzyl-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
SMILESCc1ccc2c(c1)S[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@H]2O
InChIInChI=1S/C19H17NO3S/c1-11-7-8-13-14(9-11)24-17-15(16(13)21)18(22)20(19(17)23)10-12-5-3-2-4-6-12/h2-9,15-17,21H,10H2,1H3/t15-,16+,17+/m1/s1
InChIKeyHWWNQGGTURJTGX-IKGGRYGDSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.69
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)-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)-2-benzyl-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260065
(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)-2-benzyl-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260072

Frequently Asked Questions

What is the IUPAC name of (3aS,9R,9aS)-2-benzyl-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,9R,9aS)-2-benzyl-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione (CID 139260067) is (3aS,9R,9aS)-2-benzyl-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aS,9R,9aS)-2-benzyl-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,9R,9aS)-2-benzyl-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione is Cc1ccc2c(c1)S[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@H]2O.
What is the InChIKey of (3aS,9R,9aS)-2-benzyl-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The InChIKey is HWWNQGGTURJTGX-IKGGRYGDSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-11-7-8-13-14(9-11)24-17-15(16(13)21)18(22)20(19(17)23)10-12-5-3-2-4-6-12/h2-9,15-17,21H,10H2,1H3/t15-,16+,17+/m1/s1.
What are the key properties of (3aS,9R,9aS)-2-benzyl-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
(3aS,9R,9aS)-2-benzyl-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione has a molecular weight of 339.42 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9R,9aS)-2-benzyl-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione is sourced from PubChem (CID 139260067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).