Geometry & MOs

Info

ID:	33402
PubChem CID:	7886279
Reduced:	SO2N4H18C20 (1)
Stoich.:	AB2C4D18E20 (1)
Weight, g/mol:	420.128983
ΔH_f, kcal/mol:	3.38
Dipole, Da:	5.74
IP(EA), eV:	-9.26(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

C1CCC(C1)(C#N)NC(=O)CN2C=NC3=C(C2=O)C=C(S3)C4=CC=CC=C4

DOS

IR

Vibrations