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

C18H15NO3S — CID 139260065

IUPAC(3aS,9R,9aS)-2-benzyl-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
SMILESO=C1[C@H]2[C@H](Sc3ccccc3[C@@H]2O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H15NO3S/c20-15-12-8-4-5-9-13(12)23-16-14(15)17(21)19(18(16)22)10-11-6-2-1-3-7-11/h1-9,14-16,20H,10H2/t14-,15+,16+/m1/s1
InChIKeyCUHMQUJJEOJOHE-PMPSAXMXSA-N
MW325.39 g/mol
LogP2.38
Rot. Bonds2

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

(3aS,9R,9aS)-2-benzyl-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione (PubChem CID 139260065) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is (3aS,9R,9aS)-2-benzyl-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name(3aS,9R,9aS)-2-benzyl-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
PubChem CID139260065
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC Name(3aS,9R,9aS)-2-benzyl-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
SMILESO=C1[C@H]2[C@H](Sc3ccccc3[C@@H]2O)C(=O)N1Cc1ccccc1
InChIInChI=1S/C18H15NO3S/c20-15-12-8-4-5-9-13(12)23-16-14(15)17(21)19(18(16)22)10-11-6-2-1-3-7-11/h1-9,14-16,20H,10H2/t14-,15+,16+/m1/s1
InChIKeyCUHMQUJJEOJOHE-PMPSAXMXSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 52.38
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-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
3-[(2R,3S,4R)-4-hydroxy-2-phenyl-3,4-dihydro-2H-thiochromene-3-carbonyl]-1,3-oxazolidin-2-one
CID 102511990
(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)-2-benzyl-9-hydroxy-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260067
(3aS,9R,9aS)-2-benzyl-9-hydroxy-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260072
(2S,3R)-N,N-dibenzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide
CID 10504448
(2R,3R)-N,N-dibenzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide
CID 10766675
(2S,3S)-N,N-dibenzyl-3-hydroxy-3-phenyl-2-(phenylsulfanylmethyl)propanamide
CID 101089527
3-Hydroxy-3-phenyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 109955657

Frequently Asked Questions

What is the IUPAC name of (3aS,9R,9aS)-2-benzyl-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The IUPAC name of (3aS,9R,9aS)-2-benzyl-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione (CID 139260065) is (3aS,9R,9aS)-2-benzyl-9-hydroxy-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-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The canonical SMILES for (3aS,9R,9aS)-2-benzyl-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione is O=C1[C@H]2[C@H](Sc3ccccc3[C@@H]2O)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3aS,9R,9aS)-2-benzyl-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
The InChIKey is CUHMQUJJEOJOHE-PMPSAXMXSA-N. The full InChI is InChI=1S/C18H15NO3S/c20-15-12-8-4-5-9-13(12)23-16-14(15)17(21)19(18(16)22)10-11-6-2-1-3-7-11/h1-9,14-16,20H,10H2/t14-,15+,16+/m1/s1.
What are the key properties of (3aS,9R,9aS)-2-benzyl-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione?
(3aS,9R,9aS)-2-benzyl-9-hydroxy-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione has a molecular weight of 325.39 g/mol, XLogP of 2.38, 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-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione is sourced from PubChem (CID 139260065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).