Geometry & MOs

Info

ID:	41545
PubChem CID:	8146225
Reduced:	N3O4C20H28 (1)
Stoich.:	A3B4C20D28 (1)
Weight, g/mol:	408.09662
ΔH_f, kcal/mol:	-142.93
Dipole, Da:	11.0
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770985
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-methoxyphenyl)sulfanylmethyl]-6-methyl-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H]1CCC[NH+](C1)CN2C(=O)[C@@H](N(C2=O)C3=CC=C(C=C3)C)C

DOS

IR

Vibrations