Geometry & MOs

Info

ID:	42912
PubChem CID:	8150178
Reduced:	SO2N3C22H27 (1)
Stoich.:	AB2C3D22E27 (1)
Weight, g/mol:	416.164402
ΔH_f, kcal/mol:	-46.07
Dipole, Da:	3.13
IP(EA), eV:	-8.61(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(1S)-1-(6-ethoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]-methyl-(2-phenoxyethyl)azanium

Drug info:

PubChemData

Smile

C[C@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)N(C)CCOC4=CC=CC=C4

DOS

IR

Vibrations