Geometry & MOs

Info

ID:	41930
PubChem CID:	8147858
Reduced:	FSN3O3C20H23 (1)
Stoich.:	ABC3D3E20F23 (1)
Weight, g/mol:	403.136591
ΔH_f, kcal/mol:	-122.49
Dipole, Da:	9.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.778401
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)NC(=N2)C[NH2+][C@H](C3=CC=C(C=C3)F)C(C)C)C(=O)OC

DOS

IR

Vibrations