Geometry & MOs

Info

ID:	140650
PubChem CID:	52736251
Reduced:	S3N5H15C18 (1)
Stoich.:	A3B5C15D18 (1)
Weight, g/mol:	452.091158
ΔH_f, kcal/mol:	143.77
Dipole, Da:	6.04
IP(EA), eV:	-8.9(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-pyridin-3-yl-4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine

Drug info:

PubChemData

Smile

C1CCN(C1)C2=NN=C(S2)SC3=NC=NC4=C3C=C(S4)C5=CC=CC=C5

DOS

IR

Vibrations