Geometry & MOs

Info

ID:

40744

PubChem CID:

8144629

Reduced:

SO2N3C24H24 (1)

Stoich.:

AB2C3D24E24 (1)

Weight, g/mol:

417.151098

ΔHf, kcal/mol:

42.07

Dipole, Da:

9.21

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.800748

Charge, e:

 0

Chem-info

IUPAC name:

2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C[NH+](CC2=NC3=C(C=C(S3)C4=CC=CC=C4)C(=O)N2)C5CC5

DOS

IR

Vibrations