Geometry & MOs

Info

ID:	41850
PubChem CID:	8147321
Reduced:	ON3S3C20H20 (1)
Stoich.:	AB3C3D20E20 (1)
Weight, g/mol:	413.069026
ΔH_f, kcal/mol:	53.31
Dipole, Da:	6.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.878869
Charge, e:	0

Chem-info

IUPAC name:

2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@@H]1C2=C(CC[NH+]1CC3=NC4=C(C(=CS4)C5=CC=C(S5)C)C(=O)N3)SC=C2

DOS

IR

Vibrations