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

C23H19NO3S — CID 134956126

IUPAC(2'S,3S,4'R)-4'-hydroxy-2'-(4-methoxyphenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
SMILESCOc1ccc([C@@H]2Sc3ccccc3[C@H](O)[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C23H19NO3S/c1-27-15-12-10-14(11-13-15)21-23(17-7-3-4-8-18(17)24-22(23)26)20(25)16-6-2-5-9-19(16)28-21/h2-13,20-21,25H,1H3,(H,24,26)/t20-,21-,23+/m0/s1
InChIKeyIRUGEGRNCUZRFR-QNWVGRARSA-N
MW389.48 g/mol
LogP4.47
Rot. Bonds2

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

(2'S,3S,4'R)-4'-hydroxy-2'-(4-methoxyphenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one (PubChem CID 134956126) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is (2'S,3S,4'R)-4'-hydroxy-2'-(4-methoxyphenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one.

Molecular Properties

Compound Name(2'S,3S,4'R)-4'-hydroxy-2'-(4-methoxyphenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
PubChem CID134956126
Molecular FormulaC23H19NO3S
Molecular Weight389.48 g/mol
Exact Mass389.11
IUPAC Name(2'S,3S,4'R)-4'-hydroxy-2'-(4-methoxyphenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one
SMILESCOc1ccc([C@@H]2Sc3ccccc3[C@H](O)[C@@]23C(=O)Nc2ccccc23)cc1
InChIInChI=1S/C23H19NO3S/c1-27-15-12-10-14(11-13-15)21-23(17-7-3-4-8-18(17)24-22(23)26)20(25)16-6-2-5-9-19(16)28-21/h2-13,20-21,25H,1H3,(H,24,26)/t20-,21-,23+/m0/s1
InChIKeyIRUGEGRNCUZRFR-QNWVGRARSA-N
XLogP4.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 101436004
(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-(4-methoxyphenyl)-6-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260068
(3aS,9R,9aS)-9-hydroxy-2-(4-methoxyphenyl)-7-methyl-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 139260073
3-(2-hydroxy-2-phenylethyl)-3-(4-methoxyphenyl)-1H-indol-2-one
CID 72701542
(3aS,9R,9aS)-9-hydroxy-2-(2-methoxyphenyl)-9,9a-dihydro-3aH-thiochromeno[2,3-c]pyrrole-1,3-dione
CID 101436000
(3R)-3-[(4-methoxyphenyl)methyl]-3-phenylsulfanyl-1H-indol-2-one
CID 102293421

Frequently Asked Questions

What is the IUPAC name of (2'S,3S,4'R)-4'-hydroxy-2'-(4-methoxyphenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one?
The IUPAC name of (2'S,3S,4'R)-4'-hydroxy-2'-(4-methoxyphenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one (CID 134956126) is (2'S,3S,4'R)-4'-hydroxy-2'-(4-methoxyphenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one.
What is the SMILES notation for (2'S,3S,4'R)-4'-hydroxy-2'-(4-methoxyphenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one?
The canonical SMILES for (2'S,3S,4'R)-4'-hydroxy-2'-(4-methoxyphenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one is COc1ccc([C@@H]2Sc3ccccc3[C@H](O)[C@@]23C(=O)Nc2ccccc23)cc1.
What is the InChIKey of (2'S,3S,4'R)-4'-hydroxy-2'-(4-methoxyphenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one?
The InChIKey is IRUGEGRNCUZRFR-QNWVGRARSA-N. The full InChI is InChI=1S/C23H19NO3S/c1-27-15-12-10-14(11-13-15)21-23(17-7-3-4-8-18(17)24-22(23)26)20(25)16-6-2-5-9-19(16)28-21/h2-13,20-21,25H,1H3,(H,24,26)/t20-,21-,23+/m0/s1.
What are the key properties of (2'S,3S,4'R)-4'-hydroxy-2'-(4-methoxyphenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one?
(2'S,3S,4'R)-4'-hydroxy-2'-(4-methoxyphenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one has a molecular weight of 389.48 g/mol, XLogP of 4.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S,4'R)-4'-hydroxy-2'-(4-methoxyphenyl)spiro[1H-indole-3,3'-2,4-dihydrothiochromene]-2-one is sourced from PubChem (CID 134956126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).