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

C20H19NO4S — CID 177457074

IUPACethyl (2R,3S,4R)-4-hydroxy-1'-methyl-2'-oxospiro[2,4-dihydrothiochromene-3,3'-indole]-2-carboxylate
SMILESCCOC(=O)[C@@H]1Sc2ccccc2[C@H](O)[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C20H19NO4S/c1-3-25-18(23)17-20(16(22)12-8-4-7-11-15(12)26-17)13-9-5-6-10-14(13)21(2)19(20)24/h4-11,16-17,22H,3H2,1-2H3/t16-,17-,20+/m0/s1
InChIKeyWJKQKAQENVUTJC-ABSDTBQOSA-N
MW369.44 g/mol
LogP2.67
Rot. Bonds2

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

ethyl (2R,3S,4R)-4-hydroxy-1'-methyl-2'-oxospiro[2,4-dihydrothiochromene-3,3'-indole]-2-carboxylate (PubChem CID 177457074) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is ethyl (2R,3S,4R)-4-hydroxy-1'-methyl-2'-oxospiro[2,4-dihydrothiochromene-3,3'-indole]-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,4R)-4-hydroxy-1'-methyl-2'-oxospiro[2,4-dihydrothiochromene-3,3'-indole]-2-carboxylate
PubChem CID177457074
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Nameethyl (2R,3S,4R)-4-hydroxy-1'-methyl-2'-oxospiro[2,4-dihydrothiochromene-3,3'-indole]-2-carboxylate
SMILESCCOC(=O)[C@@H]1Sc2ccccc2[C@H](O)[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C20H19NO4S/c1-3-25-18(23)17-20(16(22)12-8-4-7-11-15(12)26-17)13-9-5-6-10-14(13)21(2)19(20)24/h4-11,16-17,22H,3H2,1-2H3/t16-,17-,20+/m0/s1
InChIKeyWJKQKAQENVUTJC-ABSDTBQOSA-N
XLogP2.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2R,3S,4R)-4-hydroxy-1'-methyl-2'-oxospiro[2,4-dihydrothiochromene-3,3'-indole]-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
(3aS,9R,9aS)-9-hydroxy-2-phenyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 101435999
ethyl (2'S,3R,4'R)-4'-hydroxy-1-methyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
CID 101580722
(2'S,3S,4'R)-4'-hydroxy-2'-phenylspiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
CID 132579085
ethyl (2'S,3R,4'R)-4'-hydroxy-1,5,7-trimethyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
CID 134945417
(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
(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
(3aS,9R,9aS)-9-hydroxy-7-methyl-2-(2-methylphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260075
ethyl (2'S,3R,4'R)-5-fluoro-4'-hydroxy-1-methyl-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
CID 101580726
methyl (2'S,3R,4'R)-1-benzyl-5-fluoro-4'-hydroxy-2-oxospiro[indole-3,3'-thiolane]-2'-carboxylate
CID 101909442

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,4R)-4-hydroxy-1'-methyl-2'-oxospiro[2,4-dihydrothiochromene-3,3'-indole]-2-carboxylate?
The IUPAC name of ethyl (2R,3S,4R)-4-hydroxy-1'-methyl-2'-oxospiro[2,4-dihydrothiochromene-3,3'-indole]-2-carboxylate (CID 177457074) is ethyl (2R,3S,4R)-4-hydroxy-1'-methyl-2'-oxospiro[2,4-dihydrothiochromene-3,3'-indole]-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S,4R)-4-hydroxy-1'-methyl-2'-oxospiro[2,4-dihydrothiochromene-3,3'-indole]-2-carboxylate?
The canonical SMILES for ethyl (2R,3S,4R)-4-hydroxy-1'-methyl-2'-oxospiro[2,4-dihydrothiochromene-3,3'-indole]-2-carboxylate is CCOC(=O)[C@@H]1Sc2ccccc2[C@H](O)[C@@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of ethyl (2R,3S,4R)-4-hydroxy-1'-methyl-2'-oxospiro[2,4-dihydrothiochromene-3,3'-indole]-2-carboxylate?
The InChIKey is WJKQKAQENVUTJC-ABSDTBQOSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-3-25-18(23)17-20(16(22)12-8-4-7-11-15(12)26-17)13-9-5-6-10-14(13)21(2)19(20)24/h4-11,16-17,22H,3H2,1-2H3/t16-,17-,20+/m0/s1.
What are the key properties of ethyl (2R,3S,4R)-4-hydroxy-1'-methyl-2'-oxospiro[2,4-dihydrothiochromene-3,3'-indole]-2-carboxylate?
ethyl (2R,3S,4R)-4-hydroxy-1'-methyl-2'-oxospiro[2,4-dihydrothiochromene-3,3'-indole]-2-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,4R)-4-hydroxy-1'-methyl-2'-oxospiro[2,4-dihydrothiochromene-3,3'-indole]-2-carboxylate is sourced from PubChem (CID 177457074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).