Geometry & MOs

Info

ID:	40751
PubChem CID:	8144641
Reduced:	ClSO2N4C20H22 (1)
Stoich.:	ABC2D4E20F22 (1)
Weight, g/mol:	407.130363
ΔH_f, kcal/mol:	39.84
Dipole, Da:	3.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.800140
Charge, e:	0

Chem-info

IUPAC name:

2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(furan-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1COCC[NH+]1CN2C(=S)N(C(=N2)COC3=CC=CC=C3Cl)C4=CC=CC=C4

DOS

IR

Vibrations