Geometry & MOs

Info

ID:	164873
PubChem CID:	74463880
Reduced:	O2N3C21H28 (1)
Stoich.:	A2B3C21D28 (1)
Weight, g/mol:	488.224597
ΔH_f, kcal/mol:	-43.42
Dipole, Da:	1.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.124019
Charge, e:	0

Chem-info

IUPAC name:

N-(2,4-dimethylphenyl)-5-methyl-4-oxo-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-2,3,4a,7a-tetrahydro-1H-thieno[2,3-d]pyrimidine-6-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)NC(=O)NCC(C2=CC(=CC=C2)OC)[NH+]3CCCC3

DOS

IR

Vibrations