ethyl (2'R,3S,4'R)-4'-hydroxy-2-oxospiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2'-carboxylate

C19H17NO4S — CID 134956128

IUPACethyl (2'R,3S,4'R)-4'-hydroxy-2-oxospiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2'-carboxylate
SMILESCCOC(=O)[C@@H]1Sc2ccccc2[C@H](O)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C19H17NO4S/c1-2-24-17(22)16-19(12-8-4-5-9-13(12)20-18(19)23)15(21)11-7-3-6-10-14(11)25-16/h3-10,15-16,21H,2H2,1H3,(H,20,23)/t15-,16-,19+/m0/s1
InChIKeyWITLPWOPVOXMFM-TXPKVOOTSA-N
MW355.42 g/mol
LogP2.65
Rot. Bonds2

About ethyl (2'R,3S,4'R)-4'-hydroxy-2-oxospiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2'-carboxylate

ethyl (2'R,3S,4'R)-4'-hydroxy-2-oxospiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2'-carboxylate (PubChem CID 134956128) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is ethyl (2'R,3S,4'R)-4'-hydroxy-2-oxospiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2'-carboxylate.

Molecular Properties

Compound Nameethyl (2'R,3S,4'R)-4'-hydroxy-2-oxospiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2'-carboxylate
PubChem CID134956128
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Nameethyl (2'R,3S,4'R)-4'-hydroxy-2-oxospiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2'-carboxylate
SMILESCCOC(=O)[C@@H]1Sc2ccccc2[C@H](O)[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C19H17NO4S/c1-2-24-17(22)16-19(12-8-4-5-9-13(12)20-18(19)23)15(21)11-7-3-6-10-14(11)25-16/h3-10,15-16,21H,2H2,1H3,(H,20,23)/t15-,16-,19+/m0/s1
InChIKeyWITLPWOPVOXMFM-TXPKVOOTSA-N
XLogP2.65
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl (2'R,3S,4'R)-4'-hydroxy-2-oxospiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2'-carboxylate with MolForge

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Related Compounds

ethyl (2'S,3R,4'R)-1-benzyl-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
CID 57384192
(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'-propylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
CID 134956127
(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
ethyl (2R,3S,4R)-4-hydroxy-1'-methyl-2'-oxospiro[2,4-dihydrothiochromene-3,3'-indole]-2-carboxylate
CID 177457074

Frequently Asked Questions

What is the IUPAC name of ethyl (2'R,3S,4'R)-4'-hydroxy-2-oxospiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2'-carboxylate?
The IUPAC name of ethyl (2'R,3S,4'R)-4'-hydroxy-2-oxospiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2'-carboxylate (CID 134956128) is ethyl (2'R,3S,4'R)-4'-hydroxy-2-oxospiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2'-carboxylate.
What is the SMILES notation for ethyl (2'R,3S,4'R)-4'-hydroxy-2-oxospiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2'-carboxylate?
The canonical SMILES for ethyl (2'R,3S,4'R)-4'-hydroxy-2-oxospiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2'-carboxylate is CCOC(=O)[C@@H]1Sc2ccccc2[C@H](O)[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of ethyl (2'R,3S,4'R)-4'-hydroxy-2-oxospiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2'-carboxylate?
The InChIKey is WITLPWOPVOXMFM-TXPKVOOTSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-2-24-17(22)16-19(12-8-4-5-9-13(12)20-18(19)23)15(21)11-7-3-6-10-14(11)25-16/h3-10,15-16,21H,2H2,1H3,(H,20,23)/t15-,16-,19+/m0/s1.
What are the key properties of ethyl (2'R,3S,4'R)-4'-hydroxy-2-oxospiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2'-carboxylate?
ethyl (2'R,3S,4'R)-4'-hydroxy-2-oxospiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2'-carboxylate has a molecular weight of 355.42 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2'R,3S,4'R)-4'-hydroxy-2-oxospiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2'-carboxylate is sourced from PubChem (CID 134956128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).