Geometry & MOs

Info

ID:	192976
PubChem CID:	78330577
Reduced:	SN4O5C24H34 (1)
Stoich.:	AB4C5D24E34 (1)
Weight, g/mol:	479.133734
ΔH_f, kcal/mol:	-192.87
Dipole, Da:	5.7
IP(EA), eV:	-8.72(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CC2C(CC1S(=O)(=O)N3CCC4=CC=CC=C43)C(=O)C(CN2)C(=O)NCCN5CCOCC5

DOS

IR

Vibrations