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

C25H18ClNO2S — CID 155540050

IUPAC(3S,3'S)-6'-benzoyl-3'-(4-chlorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
SMILESO=C(C1=CC[C@@H](c2ccc(Cl)cc2)[C@@]2(S1)C(=O)Nc1ccccc12)c1ccccc1
InChIInChI=1S/C25H18ClNO2S/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
InChIKeyWOMKIRXLWAQPHG-DFBJGRDBSA-N
MW431.94 g/mol
LogP6.17
Rot. Bonds3

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

(3S,3'S)-6'-benzoyl-3'-(4-chlorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one (PubChem CID 155540050) has the molecular formula C25H18ClNO2S and a molecular weight of 431.94 g/mol. Its IUPAC name is (3S,3'S)-6'-benzoyl-3'-(4-chlorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one.

Molecular Properties

Compound Name(3S,3'S)-6'-benzoyl-3'-(4-chlorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
PubChem CID155540050
Molecular FormulaC25H18ClNO2S
Molecular Weight431.94 g/mol
Exact Mass431.07
IUPAC Name(3S,3'S)-6'-benzoyl-3'-(4-chlorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
SMILESO=C(C1=CC[C@@H](c2ccc(Cl)cc2)[C@@]2(S1)C(=O)Nc1ccccc12)c1ccccc1
InChIInChI=1S/C25H18ClNO2S/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
InChIKeyWOMKIRXLWAQPHG-DFBJGRDBSA-N
XLogP6.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.94
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,3'S)-6'-benzoyl-3'-(4-chlorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-chloro-3-(2-(4-chlorophenyl)-2-oxoethylidene)indolin-2-one
CID 54584757
3-[2-(4-chlorophenyl)-2-oxoethylidene]-1,3-dihydro-2H-indol-2-one
CID 1626465
(E)-3-(4-Chlorobenzylidene)indolin-2-one
CID 5713385
(E)-4-chloro-3-(2-oxo-2-phenylethylidene)indolin-2-one
CID 54584756
1'-(4-chlorobenzoyl)spiro[indole-3,4'-piperidin]-2(1H)-one
CID 56892371
(3E)-3-[2-(2-chlorophenyl)-2-oxoethylidene]-1H-indol-2-one
CID 97986683
(3E)-3-[2-(3-chlorophenyl)-2-oxoethylidene]-1H-indol-2-one
CID 141519405
N-{[1-(4-Chlorobenzoyl)-2,3-dihydro-1H-indol-5-YL]methyl}-2-(phenylsulfanyl)acetamide
CID 16033067
(3S,3'S)-6'-benzoyl-3'-(4-fluorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
CID 155522210
(3S,3'S)-6'-benzoyl-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
CID 155528429
(3S,3'S)-6'-benzoyl-6-fluoro-3'-phenylspiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
CID 155544222
(3S,3'S)-6'-benzoyl-3'-(4-bromophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one
CID 155544506

Frequently Asked Questions

What is the IUPAC name of (3S,3'S)-6'-benzoyl-3'-(4-chlorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
The IUPAC name of (3S,3'S)-6'-benzoyl-3'-(4-chlorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one (CID 155540050) is (3S,3'S)-6'-benzoyl-3'-(4-chlorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one.
What is the SMILES notation for (3S,3'S)-6'-benzoyl-3'-(4-chlorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
The canonical SMILES for (3S,3'S)-6'-benzoyl-3'-(4-chlorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one is O=C(C1=CC[C@@H](c2ccc(Cl)cc2)[C@@]2(S1)C(=O)Nc1ccccc12)c1ccccc1.
What is the InChIKey of (3S,3'S)-6'-benzoyl-3'-(4-chlorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
The InChIKey is WOMKIRXLWAQPHG-DFBJGRDBSA-N. The full InChI is InChI=1S/C25H18ClNO2S/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-chlorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one?
(3S,3'S)-6'-benzoyl-3'-(4-chlorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one has a molecular weight of 431.94 g/mol, XLogP of 6.17, 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-chlorophenyl)spiro[1H-indole-3,2'-3,4-dihydrothiopyran]-2-one is sourced from PubChem (CID 155540050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).