Geometry & MOs

Info

ID:	42770
PubChem CID:	8149979
Reduced:	ClSO2N3C20H22 (1)
Stoich.:	ABC2D3E20F22 (1)
Weight, g/mol:	405.127776
ΔH_f, kcal/mol:	-53.96
Dipole, Da:	3.55
IP(EA), eV:	-8.54(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-chloro-4-methoxyanilino)methyl]-6-methyl-5-[(2R)-2-methylbutyl]-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C[C@@H]1CCC2=C(C1)SC3=C2C(=O)NC(=N3)[C@H](C)NC4=CC(=C(C=C4)OC)Cl

DOS

IR

Vibrations