Geometry & MOs

Info

ID:	13916
PubChem CID:	399953
Reduced:	S2N4O4H16C17 (1)
Stoich.:	A2B4C4D16E17 (1)
Weight, g/mol:	404.061297
ΔH_f, kcal/mol:	-79.05
Dipole, Da:	4.26
IP(EA), eV:	-8.58(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-amino-4-(1,3-benzodioxol-5-ylamino)-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C2=C(N=C(N=C2S1)SC)NC3=CC4=C(C=C3)OCO4)N

DOS

IR

Vibrations