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100826-98-0 | 6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-2-propanoic acid, 4-(2-chlorophenyl)-9-methyl-
CAS No: 100826-98-0 Catalog No: AG0002Y8 MDL No:
Product Description
Catalog Number:
AG0002Y8
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-
CAS Number:
100826-98-0
Molecular Formula:
C18H15ClN4O2S
Molecular Weight:
386.8553
IUPAC Name:
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]propanoic acid
InChI:
InChI=1S/C18H15ClN4O2S/c1-10-21-22-15-9-20-17(12-4-2-3-5-14(12)19)13-8-11(6-7-16(24)25)26-18(13)23(10)15/h2-5,8H,6-7,9H2,1H3,(H,24,25)
InChI Key:
PMBAOBLHUHELTG-UHFFFAOYSA-N
SMILES:
OC(=O)CCc1sc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1Cl
Properties
Complexity:
577
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
386.06g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
386.854g/mol
Monoisotopic Mass:
386.06g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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