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

C25H18FNO2S — CID 155522210

IUPAC(3S,3'S)-6'-benzoyl-3'-(4-fluorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
SMILESO=C(C1=CC[C@@H](c2ccc(F)cc2)[C@@]2(S1)C(=O)Nc1ccccc12)c1ccccc1
InChIInChI=1S/C25H18FNO2S/c26-18-12-10-16(11-13-18)19-14-15-22(23(28)17-6-2-1-3-7-17)30-25(19)20-8-4-5-9-21(20)27-24(25)29/h1-13,15,19H,14H2,(H,27,29)/t19-,25-/m0/s1
InChIKeyKFZHSDJLYFHYIQ-DFBJGRDBSA-N
MW415.49 g/mol
LogP5.66
Rot. Bonds3

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

(3S,3'S)-6'-benzoyl-3'-(4-fluorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one (PubChem CID 155522210) has the molecular formula C25H18FNO2S and a molecular weight of 415.49 g/mol. Its IUPAC name is (3S,3'S)-6'-benzoyl-3'-(4-fluorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one.

Molecular Properties

Compound Name(3S,3'S)-6'-benzoyl-3'-(4-fluorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
PubChem CID155522210
Molecular FormulaC25H18FNO2S
Molecular Weight415.49 g/mol
Exact Mass415.10
IUPAC Name(3S,3'S)-6'-benzoyl-3'-(4-fluorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
SMILESO=C(C1=CC[C@@H](c2ccc(F)cc2)[C@@]2(S1)C(=O)Nc1ccccc12)c1ccccc1
InChIInChI=1S/C25H18FNO2S/c26-18-12-10-16(11-13-18)19-14-15-22(23(28)17-6-2-1-3-7-17)30-25(19)20-8-4-5-9-21(20)27-24(25)29/h1-13,15,19H,14H2,(H,27,29)/t19-,25-/m0/s1
InChIKeyKFZHSDJLYFHYIQ-DFBJGRDBSA-N
XLogP5.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(3Z)-3-[2-(4-fluorophenyl)-2-oxoethylidene]-1H-indol-2-one
CID 682363
(3Z)-3-[(E)-4-(4-fluorophenyl)-2-oxobut-3-enylidene]-1H-indol-2-one
CID 168273197
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(3Z)-3-(2-oxo-2-phenylethylidene)-1,3-dihydro-2H-indol-2-one
CID 682362
3-[2-(4-Fluorophenyl)-2-oxoethylidene]-2,3-dihydro-1H-indol-2-one
CID 1936335
(3E)-3-[2-(2-fluorophenyl)-2-oxoethylidene]-1H-indol-2-one
CID 97986613
N-[3-[(2E)-2-(2-oxo-1H-indol-3-ylidene)acetyl]phenyl]propanamide
CID 141519404
2-methyl-N-[3-[(2E)-2-(2-oxo-1H-indol-3-ylidene)acetyl]phenyl]propanamide
CID 141519408
(3Z)-3-[2-(4-methylphenyl)-2-oxoethylidene]-1H-indol-2-one
CID 790035
N-(2-benzoylphenyl)-2-[[5-cyano-4-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 2942154

Frequently Asked Questions

What is the IUPAC name of (3S,3'S)-6'-benzoyl-3'-(4-fluorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
The IUPAC name of (3S,3'S)-6'-benzoyl-3'-(4-fluorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one (CID 155522210) is (3S,3'S)-6'-benzoyl-3'-(4-fluorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one.
What is the SMILES notation for (3S,3'S)-6'-benzoyl-3'-(4-fluorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
The canonical SMILES for (3S,3'S)-6'-benzoyl-3'-(4-fluorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one is O=C(C1=CC[C@@H](c2ccc(F)cc2)[C@@]2(S1)C(=O)Nc1ccccc12)c1ccccc1.
What is the InChIKey of (3S,3'S)-6'-benzoyl-3'-(4-fluorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
The InChIKey is KFZHSDJLYFHYIQ-DFBJGRDBSA-N. The full InChI is InChI=1S/C25H18FNO2S/c26-18-12-10-16(11-13-18)19-14-15-22(23(28)17-6-2-1-3-7-17)30-25(19)20-8-4-5-9-21(20)27-24(25)29/h1-13,15,19H,14H2,(H,27,29)/t19-,25-/m0/s1.
What are the key properties of (3S,3'S)-6'-benzoyl-3'-(4-fluorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
(3S,3'S)-6'-benzoyl-3'-(4-fluorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one has a molecular weight of 415.49 g/mol, XLogP of 5.66, 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'-(4-fluorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one is sourced from PubChem (CID 155522210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).