Ethyl 4-[[1-Oxo-4-[(1,5,6,7-tetrahydro-4-oxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)thio]butyl]amino]benzoate - CAS 496028-91-2
Catalog: |
BB066267 |
Product Name: |
Ethyl 4-[[1-Oxo-4-[(1,5,6,7-tetrahydro-4-oxo-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)thio]butyl]amino]benzoate |
CAS: |
496028-91-2 |
Synonyms: |
ethyl 4-({4-[(4-hydroxy-6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoyl}amino)benzoate; ethyl 4-({4-[(4-oxo-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-2-yl)sulfanyl]butanoyl}amino)benzoate |
IUPAC Name: | ethyl 4-[4-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]butanoylamino]benzoate |
Molecular Weight: | 457.57 |
Molecular Formula: | C22H23N3O4S2 |
Canonical SMILES: | CCOC(=O)C1=CC=C(C=C1)NC(=O)CCCSC2=NC3=C(C4=C(S3)CCC4)C(=O)N2 |
InChI: | InChI=1S/C22H23N3O4S2/c1-2-29-21(28)13-8-10-14(11-9-13)23-17(26)7-4-12-30-22-24-19(27)18-15-5-3-6-16(15)31-20(18)25-22/h8-11H,2-7,12H2,1H3,(H,23,26)(H,24,25,27) |
InChI Key: | CKRPXJFZZVTMME-UHFFFAOYSA-N |
Complexity: | 724 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 457.11299857 |
Formal Charge: | 0 |
Heavy Atom Count: | 31 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 457.11299857 |
Rotatable Bond Count: | 9 |
Topological Polar Surface Area: | 150Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.7 |
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