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68093-97-0 | Pyrimido[5,4-c][1,5]benzothiazepine-2,4(1H,3H)-dione,5,11-dihydro-1,3-dimethyl-, 6-oxide
CAS No: 68093-97-0 Catalog No: AG006065 MDL No:
Product Description
Catalog Number:
AG006065
Chemical Name:
Pyrimido[5,4-c][1,5]benzothiazepine-2,4(1H,3H)-dione,5,11-dihydro-1,3-dimethyl-, 6-oxide
CAS Number:
68093-97-0
Molecular Formula:
C13H13N3O3S
Molecular Weight:
291.3256
IUPAC Name:
1,3-dimethyl-6-oxo-5,11-dihydropyrimido[5,4-c][1,5]benzothiazepine-2,4-dione
InChI:
InChI=1S/C13H13N3O3S/c1-15-11-8(12(17)16(2)13(15)18)7-20(19)10-6-4-3-5-9(10)14-11/h3-6,14H,7H2,1-2H3
InChI Key:
NNLHJGLRZVDLKG-UHFFFAOYSA-N
SMILES:
O=S1Cc2c(Nc3c1cccc3)n(C)c(=O)n(c2=O)C
NSC Number:
339488
Properties
Complexity:
531
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
291.068g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
291.325g/mol
Monoisotopic Mass:
291.068g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
88.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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