Geometry & MOs

Info

ID:	167708
PubChem CID:	74860846
Reduced:	ClSN3O5H14C17 (1)
Stoich.:	ABC3D5E14F17 (1)
Weight, g/mol:	426.057169
ΔH_f, kcal/mol:	-57.03
Dipole, Da:	8.47
IP(EA), eV:	-9.36(-1.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(5,6-dimethyl-4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[2,3-d]pyrimidin-2-yl)ethyl 3-(2,4-dichlorophenyl)prop-2-enoate

Drug info:

PubChemData

Smile

CC1=C(SC2=NC(=NC(=O)C12)C(C)OC(=O)C3=C(C=C(C=C3)Cl)[N+](=O)[O-])C

DOS

IR

Vibrations