Geometry & MOs

Info

ID:	41734
PubChem CID:	8147003
Reduced:	SO3N4C19H23 (1)
Stoich.:	AB3C4D19E23 (1)
Weight, g/mol:	386.141262
ΔH_f, kcal/mol:	-67.61
Dipole, Da:	14.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.793976
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-methyl-2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)NC(=N2)C[NH+]3CCC[C@@H]3C4=CC=CN4C)C(=O)OC

DOS

IR

Vibrations