Geometry & MOs

Info

ID:	67425
PubChem CID:	46506453
Reduced:	BrS2N3O3C28H28 (1)
Stoich.:	AB2C3D3E28F28 (1)
Weight, g/mol:	592.217798
ΔH_f, kcal/mol:	-64.99
Dipole, Da:	3.88
IP(EA), eV:	-8.46(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[3-[4-(cyclohexylamino)-4-oxobutyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide

Drug info:

PubChemData

Smile

C1CCC(CC1)NC(=O)CCCN2C(=O)C3=C(C4=CC=CC=C4S3)N=C2SCC(=O)C5=CC=C(C=C5)Br

DOS

IR

Vibrations