Geometry & MOs

Info

ID:	64110
PubChem CID:	29196182
Reduced:	SN2O5C22H26 (1)
Stoich.:	AB2C5D22E26 (1)
Weight, g/mol:	403.156577
ΔH_f, kcal/mol:	-172.75
Dipole, Da:	7.46
IP(EA), eV:	-9.36(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (4R)-6-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C(=O)N[C@H](CCS(=O)(=O)C)C(=O)N2CCC3=CC=CC=C3C2

DOS

IR

Vibrations