Geometry & MOs

Info

ID:	435084
PubChem CID:	135180138
Reduced:	F2N5O5C23H23 (1)
Stoich.:	A2B5C5D23E23 (1)
Weight, g/mol:	508.073882
ΔH_f, kcal/mol:	-180.68
Dipole, Da:	4.29
IP(EA), eV:	-8.73(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(3S,4S)-3-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)thieno[2,3-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C(=C1F)C2=CC3=CN=C(N=C3C(=O)O2)N[C@@H]4CNCC[C@@H]4NC(=O)C=C)F)OC

DOS

IR

Vibrations