Geometry & MOs

Info

ID:	33319
PubChem CID:	7885950
Reduced:	O2S2N4C20H29 (1)
Stoich.:	A2B2C4D20E29 (1)
Weight, g/mol:	402.087198
ΔH_f, kcal/mol:	-21.9
Dipole, Da:	4.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752546
Charge, e:	0

Chem-info

IUPAC name:

2-[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)C(=O)[C@H](C)SC2=NC3=C(C(=C(S3)C)C)C(=O)N2CC=C

DOS

IR

Vibrations