(3S,3'S)-6'-benzoyl-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one

C25H19NO2S — CID 155528429

IUPAC(3S,3'S)-6'-benzoyl-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
SMILESO=C(C1=CC[C@@H](c2ccccc2)[C@@]2(S1)C(=O)Nc1ccccc12)c1ccccc1
InChIInChI=1S/C25H19NO2S/c27-23(18-11-5-2-6-12-18)22-16-15-19(17-9-3-1-4-10-17)25(29-22)20-13-7-8-14-21(20)26-24(25)28/h1-14,16,19H,15H2,(H,26,28)/t19-,25-/m0/s1
InChIKeyNPUDSDVYFDGAGF-DFBJGRDBSA-N
MW397.50 g/mol
LogP5.52
Rot. Bonds3

About (3S,3'S)-6'-benzoyl-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one

(3S,3'S)-6'-benzoyl-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one (PubChem CID 155528429) has the molecular formula C25H19NO2S and a molecular weight of 397.50 g/mol. Its IUPAC name is (3S,3'S)-6'-benzoyl-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one.

Molecular Properties

Compound Name(3S,3'S)-6'-benzoyl-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
PubChem CID155528429
Molecular FormulaC25H19NO2S
Molecular Weight397.50 g/mol
Exact Mass397.11
IUPAC Name(3S,3'S)-6'-benzoyl-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
SMILESO=C(C1=CC[C@@H](c2ccccc2)[C@@]2(S1)C(=O)Nc1ccccc12)c1ccccc1
InChIInChI=1S/C25H19NO2S/c27-23(18-11-5-2-6-12-18)22-16-15-19(17-9-3-1-4-10-17)25(29-22)20-13-7-8-14-21(20)26-24(25)28/h1-14,16,19H,15H2,(H,26,28)/t19-,25-/m0/s1
InChIKeyNPUDSDVYFDGAGF-DFBJGRDBSA-N
XLogP5.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-Diphenyloxindole
CID 3474538
(3E)-3-phenacylidene-1H-indol-2-one
CID 682361
2-(2-(2-phenylethyl)phenyl)-2,3-dihydro-1H-isoindole-1,3-dione
CID 10616182
(3Z)-3-[2-(4-fluorophenyl)-2-oxoethylidene]-1H-indol-2-one
CID 682363
N-(3-acetylphenyl)-2-benzylsulfanylacetamide
CID 886875
5-[2-(4-Methylphenyl)sulfanylethanoyl]-1,3-Dihydroindol-2-One
CID 137349604
3-benzamido-N-(2-propan-2-ylphenyl)benzamide
CID 2163001
N-(4-{1-[4-(acetylamino)phenyl]-3-oxoisoindolinyl}phenyl)acetamide
CID 2832161
1-oxo-N-phenyl-1H-isothiochromene-3-carboxamide
CID 4525539
5-(3-Acetyl-phenyl)-3,3-dimethyl-1,3-dihydro-indol-2-one
CID 44344079
(3Z)-3-[(E)-4-(4-fluorophenyl)-2-oxobut-3-enylidene]-1H-indol-2-one
CID 168273197
(3Z)-3-(2-oxo-2-phenylethylidene)-1,3-dihydro-2H-indol-2-one
CID 682362

Frequently Asked Questions

What is the IUPAC name of (3S,3'S)-6'-benzoyl-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
The IUPAC name of (3S,3'S)-6'-benzoyl-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one (CID 155528429) is (3S,3'S)-6'-benzoyl-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one.
What is the SMILES notation for (3S,3'S)-6'-benzoyl-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
The canonical SMILES for (3S,3'S)-6'-benzoyl-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one is O=C(C1=CC[C@@H](c2ccccc2)[C@@]2(S1)C(=O)Nc1ccccc12)c1ccccc1.
What is the InChIKey of (3S,3'S)-6'-benzoyl-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
The InChIKey is NPUDSDVYFDGAGF-DFBJGRDBSA-N. The full InChI is InChI=1S/C25H19NO2S/c27-23(18-11-5-2-6-12-18)22-16-15-19(17-9-3-1-4-10-17)25(29-22)20-13-7-8-14-21(20)26-24(25)28/h1-14,16,19H,15H2,(H,26,28)/t19-,25-/m0/s1.
What are the key properties of (3S,3'S)-6'-benzoyl-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
(3S,3'S)-6'-benzoyl-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one has a molecular weight of 397.50 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'S)-6'-benzoyl-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one is sourced from PubChem (CID 155528429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).