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139554-72-6 | 1H-Thieno[3,4-d]imidazole-4-pentanamide, N-[2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethyl]hexahydro-2-oxo-, (3aS,4S,6aR)-
CAS No: 139554-72-6 Catalog No: AG001B9D MDL No:
Product Description
Catalog Number:
AG001B9D
Chemical Name:
1H-Thieno[3,4-d]imidazole-4-pentanamide, N-[2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethyl]hexahydro-2-oxo-, (3aS,4S,6aR)-
CAS Number:
139554-72-6
Molecular Formula:
C16H22N4O4S
Molecular Weight:
366.4353
IUPAC Name:
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]pentanamide
InChI:
InChI=1S/C16H22N4O4S/c21-12(17-7-8-20-13(22)5-6-14(20)23)4-2-1-3-11-15-10(9-25-11)18-16(24)19-15/h5-6,10-11,15H,1-4,7-9H2,(H,17,21)(H2,18,19,24)/t10-,11-,15-/m0/s1
InChI Key:
ODCTWTNIHLTHBX-PGUXBMHVSA-N
SMILES:
O=C(NCCN1C(=O)C=CC1=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
Properties
Complexity:
591
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
366.136g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
366.436g/mol
Monoisotopic Mass:
366.136g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
133A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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