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

C19H19NO2S — CID 134956127

IUPAC(2'S,3S,4'R)-4'-hydroxy-2'-propylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
SMILESCCC[C@@H]1Sc2ccccc2[C@H](O)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C19H19NO2S/c1-2-7-16-19(13-9-4-5-10-14(13)20-18(19)22)17(21)12-8-3-6-11-15(12)23-16/h3-6,8-11,16-17,21H,2,7H2,1H3,(H,20,22)/t16-,17-,19-/m0/s1
InChIKeyXHWTTXVNMWPISI-LNLFQRSKSA-N
MW325.43 g/mol
LogP3.88
Rot. Bonds2

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

(2'S,3S,4'R)-4'-hydroxy-2'-propylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one (PubChem CID 134956127) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is (2'S,3S,4'R)-4'-hydroxy-2'-propylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one.

Molecular Properties

Compound Name(2'S,3S,4'R)-4'-hydroxy-2'-propylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
PubChem CID134956127
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name(2'S,3S,4'R)-4'-hydroxy-2'-propylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
SMILESCCC[C@@H]1Sc2ccccc2[C@H](O)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C19H19NO2S/c1-2-7-16-19(13-9-4-5-10-14(13)20-18(19)22)17(21)12-8-3-6-11-15(12)23-16/h3-6,8-11,16-17,21H,2,7H2,1H3,(H,20,22)/t16-,17-,19-/m0/s1
InChIKeyXHWTTXVNMWPISI-LNLFQRSKSA-N
XLogP3.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 53.88
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)-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
CID 132579085
(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
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'-propylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one?
The IUPAC name of (2'S,3S,4'R)-4'-hydroxy-2'-propylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one (CID 134956127) is (2'S,3S,4'R)-4'-hydroxy-2'-propylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one.
What is the SMILES notation for (2'S,3S,4'R)-4'-hydroxy-2'-propylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one?
The canonical SMILES for (2'S,3S,4'R)-4'-hydroxy-2'-propylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one is CCC[C@@H]1Sc2ccccc2[C@H](O)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of (2'S,3S,4'R)-4'-hydroxy-2'-propylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one?
The InChIKey is XHWTTXVNMWPISI-LNLFQRSKSA-N. The full InChI is InChI=1S/C19H19NO2S/c1-2-7-16-19(13-9-4-5-10-14(13)20-18(19)22)17(21)12-8-3-6-11-15(12)23-16/h3-6,8-11,16-17,21H,2,7H2,1H3,(H,20,22)/t16-,17-,19-/m0/s1.
What are the key properties of (2'S,3S,4'R)-4'-hydroxy-2'-propylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one?
(2'S,3S,4'R)-4'-hydroxy-2'-propylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one has a molecular weight of 325.43 g/mol, XLogP of 3.88, 2 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'-propylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one is sourced from PubChem (CID 134956127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).