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

C17H12ClNO3S — CID 101436003

IUPAC(3aS,9R,9aS)-7-chloro-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
SMILESO=C1[C@H]2[C@H](Sc3ccc(Cl)cc3[C@@H]2O)C(=O)N1c1ccccc1
InChIInChI=1S/C17H12ClNO3S/c18-9-6-7-12-11(8-9)14(20)13-15(23-12)17(22)19(16(13)21)10-4-2-1-3-5-10/h1-8,13-15,20H/t13-,14+,15+/m1/s1
InChIKeyLIGKBRFGYYUBNP-ILXRZTDVSA-N
MW345.81 g/mol
LogP3.04
Rot. Bonds1

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

(3aS,9R,9aS)-7-chloro-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione (PubChem CID 101436003) has the molecular formula C17H12ClNO3S and a molecular weight of 345.81 g/mol. Its IUPAC name is (3aS,9R,9aS)-7-chloro-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,9R,9aS)-7-chloro-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
PubChem CID101436003
Molecular FormulaC17H12ClNO3S
Molecular Weight345.81 g/mol
Exact Mass345.02
IUPAC Name(3aS,9R,9aS)-7-chloro-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
SMILESO=C1[C@H]2[C@H](Sc3ccc(Cl)cc3[C@@H]2O)C(=O)N1c1ccccc1
InChIInChI=1S/C17H12ClNO3S/c18-9-6-7-12-11(8-9)14(20)13-15(23-12)17(22)19(16(13)21)10-4-2-1-3-5-10/h1-8,13-15,20H/t13-,14+,15+/m1/s1
InChIKeyLIGKBRFGYYUBNP-ILXRZTDVSA-N
XLogP3.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.04
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)-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)-6-chloro-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
CID 134956129
(2'S,3S,4'R)-6'-chloro-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
CID 134956130
(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-7-methyl-2-(2-methylphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260075
(3aS,9R,9aS)-2-(3,5-dimethylphenyl)-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260076

Frequently Asked Questions

What is the IUPAC name of (3aS,9R,9aS)-7-chloro-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,9R,9aS)-7-chloro-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione (CID 101436003) is (3aS,9R,9aS)-7-chloro-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione.
What is the SMILES notation for (3aS,9R,9aS)-7-chloro-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,9R,9aS)-7-chloro-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione is O=C1[C@H]2[C@H](Sc3ccc(Cl)cc3[C@@H]2O)C(=O)N1c1ccccc1.
What is the InChIKey of (3aS,9R,9aS)-7-chloro-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The InChIKey is LIGKBRFGYYUBNP-ILXRZTDVSA-N. The full InChI is InChI=1S/C17H12ClNO3S/c18-9-6-7-12-11(8-9)14(20)13-15(23-12)17(22)19(16(13)21)10-4-2-1-3-5-10/h1-8,13-15,20H/t13-,14+,15+/m1/s1.
What are the key properties of (3aS,9R,9aS)-7-chloro-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
(3aS,9R,9aS)-7-chloro-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione has a molecular weight of 345.81 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9R,9aS)-7-chloro-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione is sourced from PubChem (CID 101436003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).