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100827-83-6 | 6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-2-propanoic acid, 4-(2-chlorophenyl)-9-methyl-, methyl ester
CAS No: 100827-83-6 Catalog No: AG0002ZA MDL No:
Product Description
Catalog Number:
AG0002ZA
Chemical Name:
6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-2-propanoic acid, 4-(2-chlorophenyl)-9-methyl-, methyl ester
CAS Number:
100827-83-6
Molecular Formula:
C19H17ClN4O2S
Molecular Weight:
400.8819
IUPAC Name:
methyl 3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoate
InChI:
InChI=1S/C19H17ClN4O2S/c1-11-22-23-16-10-21-18(13-5-3-4-6-15(13)20)14-9-12(7-8-17(25)26-2)27-19(14)24(11)16/h3-6,9H,7-8,10H2,1-2H3
InChI Key:
VSABTYQNDUFGOA-UHFFFAOYSA-N
SMILES:
COC(=O)CCc1sc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1Cl
Properties
Complexity:
592
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.076g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
400.881g/mol
Monoisotopic Mass:
400.076g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
97.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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