2-Mercapto-3-phenyl-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one
Basic information
- CAS
59898-71-4- Standard SMILES
O=c1c2c3c(sc2[nH]c(=S)n1-c1ccccc1)CCCCC3- InChIKey
ZCPNPFBDYUPJBH-UHFFFAOYSA-N- Molecular formula
- C17H16N2OS2
- Average molar mass
- 328.5 g/mol
- Monoisotopic mass
- 328.07040549
Names & identifiers
- Preferred name
- 2-Mercapto-3-phenyl-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one
- IUPAC
- 4-phenyl-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one
- English name
- 2-Mercapto-3-phenyl-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one
- Molecular formula
- C17H16N2OS2
- Molecular weight
- 328.45
Names & synonyms
59898-71-42-Mercapto-3-phenyl-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one2-Mercapto-3-phenyl-6,7,8,9-tetrahydro-3H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one4-phenyl-5-sulfanylidene-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one3-phenyl-2-thioxo-2,3,6,7,8,9-hexahydro-1H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(5H)-one4-phenyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.5.0.0,2,7]tetradeca-1(9),2(7),5-trien-3-oneOprea1_185854Oprea1_378899DTXSID60351646JCA89871SBB038687AKOS000116373
Show more names
4H-Cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one, 1,2,3,5,6,7,8,9-octahydro-3-phenyl-2-thioxo-
AKOS000266928CS-0219186EN300-03338Z556667214-phenyl-5-thioxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-3-one3-Phenyl-2-sulfanylidene-1,2,3,5,6,7,8,9-octahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one3-phenyl-2-thioxo-1,3,5,6,7,8,9-heptahydrocyclohepta[2,1-d]pyrimidino[4,5-b]th iophen-4-one
Database identifiers
- CAS
59898-71-4- PubChem CID
- 705998
- DTXSID
DTXSID60351646- Nikkaji
- J359.402E
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 92.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 464
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Compound notes
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