Geometry & MOs

Info

ID:	123454
PubChem CID:	50848481
Reduced:	ON2C13H15 (2)
Stoich.:	AB2C13D15 (2)
Weight, g/mol:	422.177647
ΔH_f, kcal/mol:	-27.66
Dipole, Da:	4.14
IP(EA), eV:	-9.0(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1H-thieno[3,2-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)C(=O)N2CCC(CC2)C3=CC4=C(C=NN4C=C3)C(=O)N5CCCC5)C

DOS

IR

Vibrations