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

C22H17NO2S — CID 132579085

IUPAC(2'S,3S,4'R)-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
SMILESO=C1Nc2ccccc2[C@]12[C@@H](O)c1ccccc1S[C@H]2c1ccccc1
InChIInChI=1S/C22H17NO2S/c24-19-15-10-4-7-13-18(15)26-20(14-8-2-1-3-9-14)22(19)16-11-5-6-12-17(16)23-21(22)25/h1-13,19-20,24H,(H,23,25)/t19-,20-,22+/m0/s1
InChIKeyMUMYRHUEIMHYAK-JAXLGGSGSA-N
MW359.45 g/mol
LogP4.46
Rot. Bonds1

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

(2'S,3S,4'R)-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one (PubChem CID 132579085) has the molecular formula C22H17NO2S and a molecular weight of 359.45 g/mol. Its IUPAC name is (2'S,3S,4'R)-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one.

Molecular Properties

Compound Name(2'S,3S,4'R)-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
PubChem CID132579085
Molecular FormulaC22H17NO2S
Molecular Weight359.45 g/mol
Exact Mass359.10
IUPAC Name(2'S,3S,4'R)-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
SMILESO=C1Nc2ccccc2[C@]12[C@@H](O)c1ccccc1S[C@H]2c1ccccc1
InChIInChI=1S/C22H17NO2S/c24-19-15-10-4-7-13-18(15)26-20(14-8-2-1-3-9-14)22(19)16-11-5-6-12-17(16)23-21(22)25/h1-13,19-20,24H,(H,23,25)/t19-,20-,22+/m0/s1
InChIKeyMUMYRHUEIMHYAK-JAXLGGSGSA-N
XLogP4.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
(2'S,3S,4'R)-2'-(4-bromophenyl)-4'-hydroxyspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
CID 134956124
(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'-(4-methoxyphenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
CID 134956126
(2'S,3S,4'R)-4'-hydroxy-2'-propylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
CID 134956127
ethyl (2'R,3S,4'R)-4'-hydroxy-2-oxospiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2'-carboxylate
CID 134956128
(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
(2S,3R)-1'-benzyl-3-hydroxy-3-methylspiro[1-benzothiophene-2,3'-indole]-2'-one
CID 138978387

Frequently Asked Questions

What is the IUPAC name of (2'S,3S,4'R)-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one?
The IUPAC name of (2'S,3S,4'R)-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one (CID 132579085) is (2'S,3S,4'R)-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one.
What is the SMILES notation for (2'S,3S,4'R)-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one?
The canonical SMILES for (2'S,3S,4'R)-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one is O=C1Nc2ccccc2[C@]12[C@@H](O)c1ccccc1S[C@H]2c1ccccc1.
What is the InChIKey of (2'S,3S,4'R)-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one?
The InChIKey is MUMYRHUEIMHYAK-JAXLGGSGSA-N. The full InChI is InChI=1S/C22H17NO2S/c24-19-15-10-4-7-13-18(15)26-20(14-8-2-1-3-9-14)22(19)16-11-5-6-12-17(16)23-21(22)25/h1-13,19-20,24H,(H,23,25)/t19-,20-,22+/m0/s1.
What are the key properties of (2'S,3S,4'R)-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one?
(2'S,3S,4'R)-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one has a molecular weight of 359.45 g/mol, XLogP of 4.46, 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)-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one is sourced from PubChem (CID 132579085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).