4H-Cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,5,6,7,8,9-hexahydro-2-phenyl-
Basic information
- CAS
87752-94-1- Standard SMILES
O=c1[nH]c(-c2ccccc2)nc2sc3c(c12)CCCCC3- InChIKey
KBHXDARXJGVERJ-UHFFFAOYSA-N- Molecular formula
- C17H16N2OS
- Average molar mass
- 296.4 g/mol
- Monoisotopic mass
- 296.09833431
Names & identifiers
- Preferred name
- 4H-Cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,5,6,7,8,9-hexahydro-2-phenyl-
- IUPAC
- 5-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
Names & synonyms
87752-94-14H-Cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-one, 1,5,6,7,8,9-hexahydro-2-phenyl-1,5,6,7,8,9-Hexahydro-2-phenyl-4H-cyclohepta(4,5)thieno(2,3-d)pyrimidin-4-oneDTXSID30236613RefChem:297482DTXCID60159104CHEMBL23973952-phenyl-3,5,6,7,8,9-hexahydro-4H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-one5-phenyl-8-thia-4,6-diazatricyclo[7.5.0.0,2,7]tetradeca-1(9),2(7),5-trien-3-one2-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4-ol5-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-oneOprea1_058195
Show more names
Oprea1_313797BDBM50492109EBC-07373STL509196AKOS0023472242-phenyl-6,7,8,9-tetrahydro-3H-cyclohepta[4,5]thieno[2,3-d]pyrimidin-4(5H)-oneST50455187AE-641/10051045
Database identifiers
- CAS
87752-94-1- PubChem CID
- 833735
- DTXSID
DTXSID30236613- ChEMBL
CHEMBL2397395- Nikkaji
- J2.439.807B
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 69.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 444
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Compound notes
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