Geometry & MOs

Info

ID:	41773
PubChem CID:	8147087
Reduced:	SN3O3C22H28 (1)
Stoich.:	AB3C3D22E28 (1)
Weight, g/mol:	413.177313
ΔH_f, kcal/mol:	-91.71
Dipole, Da:	18.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.783084
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)[C@H](C(C)C)[NH2+]CC2=NC3=C(C(=C(S3)C(=O)OC)C)C(=O)N2

DOS

IR

Vibrations