Geometry & MOs

Info

ID:	42505
PubChem CID:	8149632
Reduced:	S2O3N4C19H23 (1)
Stoich.:	A2B3C4D19E23 (1)
Weight, g/mol:	418.113333
ΔH_f, kcal/mol:	-54.43
Dipole, Da:	8.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.863302
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)N1CC[NH+](CC1)[C@@H](C)C2=NC3=C(C(=CS3)C4=CC=CS4)C(=O)N2

DOS

IR

Vibrations