Geometry & MOs

Info

ID:	41518
PubChem CID:	8146074
Reduced:	O2S2N4C20H29 (1)
Stoich.:	A2B2C4D20E29 (1)
Weight, g/mol:	406.007983
ΔH_f, kcal/mol:	-40.13
Dipole, Da:	12.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756597
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S)-1-(2,5-difluorophenyl)sulfanylethyl]-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1CCC[NH+](C1)CN2C(=S)SC(=N2)NC3=CC=C(C=C3)C(C)C

DOS

IR

Vibrations