Geometry & MOs

Info

ID:	42320
PubChem CID:	8149432
Reduced:	SN2O5C21H22 (1)
Stoich.:	AB2C5D21E22 (1)
Weight, g/mol:	409.101561
ΔH_f, kcal/mol:	-128.99
Dipole, Da:	6.28
IP(EA), eV:	-8.6(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(2-chlorophenyl)-2-[(4-propan-2-ylanilino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NC(=C(O2)NC[C@H]3CCCO3)S(=O)(=O)C4=CC=CC=C4

DOS

IR

Vibrations