Geometry & MOs

Info

ID:	42666
PubChem CID:	8149836
Reduced:	SN3O4C20H30 (1)
Stoich.:	AB3C4D20E30 (1)
Weight, g/mol:	407.187878
ΔH_f, kcal/mol:	-156.84
Dipole, Da:	19.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.779857
Charge, e:	0

Chem-info

IUPAC name:

2-methoxyethyl 2-[(cyclooctylamino)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=O)NC(=N2)C[NH2+]C3CCCCCCC3)C(=O)OCCOC

DOS

IR

Vibrations