Geometry & MOs

Info

ID:	33599
PubChem CID:	7887123
Reduced:	BrNSO3H12C17 (1)
Stoich.:	ABCD3E12F17 (1)
Weight, g/mol:	331.044919
ΔH_f, kcal/mol:	-56.08
Dipole, Da:	6.31
IP(EA), eV:	-8.96(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5,6-dimethyl-4-[(2-nitrophenyl)methylsulfanyl]thieno[2,3-d]pyrimidine

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=C(S2)C(=O)OCC(=O)NC3=CC=C(C=C3)Br

DOS

IR

Vibrations