3'-benzyl-7-hydroxy-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione

C19H20N2O3S2 — CID 162814841

IUPAC3'-benzyl-7-hydroxy-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione
SMILESCSC1(Cc2ccccc2)NC(=O)C2(CC3=CC=CC(O)C3S2)NC1=O
InChIInChI=1S/C19H20N2O3S2/c1-25-18(10-12-6-3-2-4-7-12)16(23)21-19(17(24)20-18)11-13-8-5-9-14(22)15(13)26-19/h2-9,14-15,22H,10-11H2,1H3,(H,20,24)(H,21,23)
InChIKeyGPTODGSXTKNMCC-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.59
Rot. Bonds3

About 3'-benzyl-7-hydroxy-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione

3'-benzyl-7-hydroxy-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione (PubChem CID 162814841) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 3'-benzyl-7-hydroxy-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione.

Molecular Properties

Compound Name3'-benzyl-7-hydroxy-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione
PubChem CID162814841
Molecular FormulaC19H20N2O3S2
Molecular Weight388.51 g/mol
Exact Mass388.09
IUPAC Name3'-benzyl-7-hydroxy-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione
SMILESCSC1(Cc2ccccc2)NC(=O)C2(CC3=CC=CC(O)C3S2)NC1=O
InChIInChI=1S/C19H20N2O3S2/c1-25-18(10-12-6-3-2-4-7-12)16(23)21-19(17(24)20-18)11-13-8-5-9-14(22)15(13)26-19/h2-9,14-15,22H,10-11H2,1H3,(H,20,24)(H,21,23)
InChIKeyGPTODGSXTKNMCC-UHFFFAOYSA-N
XLogP1.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3'-benzyl-7-hydroxy-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione with MolForge

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Related Compounds

3-benzyl-6-(hydroxymethyl)-3-methylsulfanylpiperazine-2,5-dione
CID 162987141
(1R,4R)-1-benzyl-4-(hydroxymethyl)-2-methyl-7-thia-2,5-diazabicyclo[2.2.1]heptane-3,6-dione
CID 139587560
5-benzyl-5-hydroxy-4-methyl-1H-pyrrol-2-one
CID 134862587
3-benzyl-3-phenylpyrrolidine-2,5-dione
CID 2843283
(2S)-2-benzyl-4-oxoazetidine-2-carboxylic acid
CID 10536224
4,4-dibenzylpyrrolidin-2-one
CID 66107814
3-benzyl-3-methylpyrrolidin-2-one
CID 10420013
1-benzyl-2,4-dithia-6,8-diazabicyclo[3.2.2]nonane-7,9-dione
CID 90002714
2-benzyl-2-methylpiperidin-3-ol;hydrochloride
CID 115044516
4a-benzyl-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione
CID 86746432
[(1S,2S)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475476
[(1S,2R)-2-bromo-1-methylcyclopropyl]methylbenzene
CID 125475475

Frequently Asked Questions

What is the IUPAC name of 3'-benzyl-7-hydroxy-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione?
The IUPAC name of 3'-benzyl-7-hydroxy-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione (CID 162814841) is 3'-benzyl-7-hydroxy-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione.
What is the SMILES notation for 3'-benzyl-7-hydroxy-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione?
The canonical SMILES for 3'-benzyl-7-hydroxy-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione is CSC1(Cc2ccccc2)NC(=O)C2(CC3=CC=CC(O)C3S2)NC1=O.
What is the InChIKey of 3'-benzyl-7-hydroxy-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione?
The InChIKey is GPTODGSXTKNMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c1-25-18(10-12-6-3-2-4-7-12)16(23)21-19(17(24)20-18)11-13-8-5-9-14(22)15(13)26-19/h2-9,14-15,22H,10-11H2,1H3,(H,20,24)(H,21,23).
What are the key properties of 3'-benzyl-7-hydroxy-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione?
3'-benzyl-7-hydroxy-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione has a molecular weight of 388.51 g/mol, XLogP of 1.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-benzyl-7-hydroxy-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione is sourced from PubChem (CID 162814841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).