Geometry & MOs

Info

ID:	40578
PubChem CID:	8144366
Reduced:	SO2N4C22H29 (1)
Stoich.:	AB2C4D22E29 (1)
Weight, g/mol:	412.193297
ΔH_f, kcal/mol:	-44.38
Dipole, Da:	7.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.810040
Charge, e:	0

Chem-info

IUPAC name:

N-tert-butyl-2-[methyl-[[6-methyl-5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]amino]acetamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=C(SC3=C2C(=O)NC(=N3)C[NH+](C)CC(=O)NC(C)(C)C)C

DOS

IR

Vibrations