Geometry & MOs

Info

ID:	170847
PubChem CID:	75285924
Reduced:	S2N3O4C22H22 (1)
Stoich.:	A2B3C4D22E22 (1)
Weight, g/mol:	461.063462
ΔH_f, kcal/mol:	-86.81
Dipole, Da:	1.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.920447
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-chlorophenyl)methyl]-2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetamide

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)CNC(=O)C[N+]2=C3C=CSC3C(=O)N(C2=O)CCC4=CC=CS4

DOS

IR

Vibrations