3-benzyl-2-mercapto-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
Basic information
- CAS
59898-68-9- Standard SMILES
O=c1c2c3c(sc2[nH]c(=S)n1Cc1ccccc1)CCCC3- InChIKey
SHYFDWYGFKOVKX-UHFFFAOYSA-N- Molecular formula
- C17H16N2OS2
- Average molar mass
- 328.5 g/mol
- Monoisotopic mass
- 328.07040549
Names & identifiers
- Preferred name
- 3-benzyl-2-mercapto-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
- IUPAC
- 3-benzyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
- English name
- 3-Benzyl-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one
- Molecular formula
- C17H16N2OS2
- Molecular weight
- 328.45
Names & synonyms
59898-68-93-Benzyl-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one3-benzyl-2-mercapto-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one3-Benzyl-2-mercapto-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4(3H)-oneMFCD016475823-benzyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one3-benzyl-2-sulfanyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one[1]benzothieno[2,3-d]pyrimidin-4(3H)-one, 5,6,7,8-tetrahydro-2-mercapto-3-(phenylmethyl)-4-BENZYL-5-SULFANYL-8-THIA-4,6-DIAZATRICYCLO[7.4.0.0(2),?]TRIDECA-1(9),2(7),5-TRIEN-3-ONEOprea1_249622Oprea1_512330Oprea1_768499
Show more names
ZERO/006588BAS 01258232ZINC00229898ZINC00246460STOCK3S-09474AK-968/118412363-(benzyl)-2-thioxo-5,6,7,8-tetrahydro-1H-benzothiopheno[3,2-e]pyrimidin-4-one
DTXSID30353995ALBB-025182SBB018477STK721952AKOS000116424AKOS000510425LS-08394UPCMLD0ENAT0507-2290:001
Database identifiers
- CAS
59898-68-9- PubChem CID
- 761114
- DTXSID
DTXSID30353995
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 92.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 464
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