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1447956-28-6 | [1]Benzothieno[2,3-d]pyrimidine-6-carboxylic acid, 1,4,5,6,7,8-hexahydro-4-oxo-, ethyl ester
CAS No: 1447956-28-6 Catalog No: AG001K6D MDL No:
Product Description
Catalog Number:
AG001K6D
Chemical Name:
[1]Benzothieno[2,3-d]pyrimidine-6-carboxylic acid, 1,4,5,6,7,8-hexahydro-4-oxo-, ethyl ester
CAS Number:
1447956-28-6
Molecular Formula:
C13H14N2O3S
Molecular Weight:
278.3269
IUPAC Name:
ethyl 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate
InChI:
InChI=1S/C13H14N2O3S/c1-2-18-13(17)7-3-4-9-8(5-7)10-11(16)14-6-15-12(10)19-9/h6-7H,2-5H2,1H3,(H,14,15,16)
InChI Key:
CGNXPGDFJKAMIB-UHFFFAOYSA-N
SMILES:
CCOC(=O)C1CCc2c(C1)c1c(=O)nc[nH]c1s2
Properties
Complexity:
426
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.073g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
278.326g/mol
Monoisotopic Mass:
278.073g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
96A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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