(2'S,3S,4'R)-2'-(4-bromophenyl)-4'-hydroxyspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one

C22H16BrNO2S — CID 134956124

IUPAC(2'S,3S,4'R)-2'-(4-bromophenyl)-4'-hydroxyspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
SMILESO=C1Nc2ccccc2[C@]12[C@@H](O)c1ccccc1S[C@H]2c1ccc(Br)cc1
InChIInChI=1S/C22H16BrNO2S/c23-14-11-9-13(10-12-14)20-22(16-6-2-3-7-17(16)24-21(22)26)19(25)15-5-1-4-8-18(15)27-20/h1-12,19-20,25H,(H,24,26)/t19-,20-,22+/m0/s1
InChIKeyYTOWFYMSWKLRBY-JAXLGGSGSA-N
MW438.35 g/mol
LogP5.22
Rot. Bonds1

About (2'S,3S,4'R)-2'-(4-bromophenyl)-4'-hydroxyspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one

(2'S,3S,4'R)-2'-(4-bromophenyl)-4'-hydroxyspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one (PubChem CID 134956124) has the molecular formula C22H16BrNO2S and a molecular weight of 438.35 g/mol. Its IUPAC name is (2'S,3S,4'R)-2'-(4-bromophenyl)-4'-hydroxyspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one.

Molecular Properties

Compound Name(2'S,3S,4'R)-2'-(4-bromophenyl)-4'-hydroxyspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
PubChem CID134956124
Molecular FormulaC22H16BrNO2S
Molecular Weight438.35 g/mol
Exact Mass437.01
IUPAC Name(2'S,3S,4'R)-2'-(4-bromophenyl)-4'-hydroxyspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
SMILESO=C1Nc2ccccc2[C@]12[C@@H](O)c1ccccc1S[C@H]2c1ccc(Br)cc1
InChIInChI=1S/C22H16BrNO2S/c23-14-11-9-13(10-12-14)20-22(16-6-2-3-7-17(16)24-21(22)26)19(25)15-5-1-4-8-18(15)27-20/h1-12,19-20,25H,(H,24,26)/t19-,20-,22+/m0/s1
InChIKeyYTOWFYMSWKLRBY-JAXLGGSGSA-N
XLogP5.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.35
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
(2'S,3S,4'R)-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
CID 132579085
(2'S,3S,4'R)-4'-hydroxy-2'-(4-nitrophenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
CID 134956125
(2'S,3S,4'R)-4'-hydroxy-2'-propylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
CID 134956127
(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

Frequently Asked Questions

What is the IUPAC name of (2'S,3S,4'R)-2'-(4-bromophenyl)-4'-hydroxyspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one?
The IUPAC name of (2'S,3S,4'R)-2'-(4-bromophenyl)-4'-hydroxyspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one (CID 134956124) is (2'S,3S,4'R)-2'-(4-bromophenyl)-4'-hydroxyspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one.
What is the SMILES notation for (2'S,3S,4'R)-2'-(4-bromophenyl)-4'-hydroxyspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one?
The canonical SMILES for (2'S,3S,4'R)-2'-(4-bromophenyl)-4'-hydroxyspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one is O=C1Nc2ccccc2[C@]12[C@@H](O)c1ccccc1S[C@H]2c1ccc(Br)cc1.
What is the InChIKey of (2'S,3S,4'R)-2'-(4-bromophenyl)-4'-hydroxyspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one?
The InChIKey is YTOWFYMSWKLRBY-JAXLGGSGSA-N. The full InChI is InChI=1S/C22H16BrNO2S/c23-14-11-9-13(10-12-14)20-22(16-6-2-3-7-17(16)24-21(22)26)19(25)15-5-1-4-8-18(15)27-20/h1-12,19-20,25H,(H,24,26)/t19-,20-,22+/m0/s1.
What are the key properties of (2'S,3S,4'R)-2'-(4-bromophenyl)-4'-hydroxyspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one?
(2'S,3S,4'R)-2'-(4-bromophenyl)-4'-hydroxyspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one has a molecular weight of 438.35 g/mol, XLogP of 5.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S,4'R)-2'-(4-bromophenyl)-4'-hydroxyspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one is sourced from PubChem (CID 134956124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).