(3aS,9R,9aS)-2-(4-bromophenyl)-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione

C18H14BrNO3S — CID 139260069

IUPAC(3aS,9R,9aS)-2-(4-bromophenyl)-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
SMILESCc1ccc2c(c1)S[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1[C@H]2O
InChIInChI=1S/C18H14BrNO3S/c1-9-2-7-12-13(8-9)24-16-14(15(12)21)17(22)20(18(16)23)11-5-3-10(19)4-6-11/h2-8,14-16,21H,1H3/t14-,15+,16+/m1/s1
InChIKeyCECHOWHTTYLZJU-PMPSAXMXSA-N
MW404.29 g/mol
LogP3.45
Rot. Bonds1

About (3aS,9R,9aS)-2-(4-bromophenyl)-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione

(3aS,9R,9aS)-2-(4-bromophenyl)-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione (PubChem CID 139260069) has the molecular formula C18H14BrNO3S and a molecular weight of 404.29 g/mol. Its IUPAC name is (3aS,9R,9aS)-2-(4-bromophenyl)-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,9R,9aS)-2-(4-bromophenyl)-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
PubChem CID139260069
Molecular FormulaC18H14BrNO3S
Molecular Weight404.29 g/mol
Exact Mass402.99
IUPAC Name(3aS,9R,9aS)-2-(4-bromophenyl)-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
SMILESCc1ccc2c(c1)S[C@@H]1C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]1[C@H]2O
InChIInChI=1S/C18H14BrNO3S/c1-9-2-7-12-13(8-9)24-16-14(15(12)21)17(22)20(18(16)23)11-5-3-10(19)4-6-11/h2-8,14-16,21H,1H3/t14-,15+,16+/m1/s1
InChIKeyCECHOWHTTYLZJU-PMPSAXMXSA-N
XLogP3.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 53.45
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
(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)-2-(4-bromophenyl)-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260074
(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)-2-(4-bromophenyl)-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,9R,9aS)-2-(4-bromophenyl)-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione (CID 139260069) is (3aS,9R,9aS)-2-(4-bromophenyl)-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-(4-bromophenyl)-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,9R,9aS)-2-(4-bromophenyl)-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(c3ccc(Br)cc3)C(=O)[C@@H]1[C@H]2O.
What is the InChIKey of (3aS,9R,9aS)-2-(4-bromophenyl)-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The InChIKey is CECHOWHTTYLZJU-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H14BrNO3S/c1-9-2-7-12-13(8-9)24-16-14(15(12)21)17(22)20(18(16)23)11-5-3-10(19)4-6-11/h2-8,14-16,21H,1H3/t14-,15+,16+/m1/s1.
What are the key properties of (3aS,9R,9aS)-2-(4-bromophenyl)-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
(3aS,9R,9aS)-2-(4-bromophenyl)-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione has a molecular weight of 404.29 g/mol, XLogP of 3.45, 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-(4-bromophenyl)-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione is sourced from PubChem (CID 139260069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).