Geometry & MOs

Info

ID:	40746
PubChem CID:	8144634
Reduced:	SN3O4C21H24 (1)
Stoich.:	AB3C4D21E24 (1)
Weight, g/mol:	413.140927
ΔH_f, kcal/mol:	-83.68
Dipole, Da:	12.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.779777
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)NC(=N2)C[NH+](CC3=CC=C(C=C3)OC)C4CC4)C(=O)OC

DOS

IR

Vibrations