Geometry & MOs

Info

ID:	41736
PubChem CID:	8147005
Reduced:	SO2N4C20H21 (1)
Stoich.:	AB2C4D20E21 (1)
Weight, g/mol:	380.130697
ΔH_f, kcal/mol:	34.49
Dipole, Da:	14.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.826123
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C=CC=C1[C@@H]2CCC[NH+]2CC3=NC4=C(C(=CS4)C5=CC=CO5)C(=O)N3

DOS

IR

Vibrations