Geometry & MOs

Info

ID:	153817
PubChem CID:	56313132
Reduced:	FSO2N3C23H24 (1)
Stoich.:	ABC2D3E23F24 (1)
Weight, g/mol:	438.188961
ΔH_f, kcal/mol:	-39.83
Dipole, Da:	5.62
IP(EA), eV:	-8.8(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NC(=CS2)C(=O)N3CCCN(CC3)CC4=CC=CC=C4F

DOS

IR

Vibrations