Geometry & MOs

Info

ID:	34030
PubChem CID:	7889488
Reduced:	BrON2S3H7C12 (1)
Stoich.:	ABC2D3E7F12 (1)
Weight, g/mol:	385.053039
ΔH_f, kcal/mol:	69.9
Dipole, Da:	0.64
IP(EA), eV:	-9.13(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone

Drug info:

PubChemData

Smile

C1=CSC2=C1C(=NC=N2)SCC(=O)C3=CC=C(S3)Br

DOS

IR

Vibrations