Geometry & MOs

Info

ID:	33318
PubChem CID:	7885949
Reduced:	SN3O3C17H21 (1)
Stoich.:	AB3C3D17E21 (1)
Weight, g/mol:	421.173194
ΔH_f, kcal/mol:	-100.27
Dipole, Da:	2.48
IP(EA), eV:	-8.82(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@H](O1)C)C(=O)CN2C=NC3=C(C2=O)C4=C(S3)CCC4

DOS

IR

Vibrations