Geometry & MOs

Info

ID:	41729
PubChem CID:	8146991
Reduced:	OS2N4C21H23 (1)
Stoich.:	AB2C4D21E23 (1)
Weight, g/mol:	410.123504
ΔH_f, kcal/mol:	49.83
Dipole, Da:	12.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.937989
Charge, e:	0

Chem-info

IUPAC name:

2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=CC=C(S1)C2=CSC3=C2C(=O)NC(=N3)C[NH+]4CCC[C@H]4C5=CC=CN5C

DOS

IR

Vibrations