Geometry & MOs

Info

ID:	41963
PubChem CID:	8147950
Reduced:	SO2N5C22H33 (1)
Stoich.:	AB2C5D22E33 (1)
Weight, g/mol:	375.140533
ΔH_f, kcal/mol:	-84.75
Dipole, Da:	4.36
IP(EA), eV:	-8.7(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile

Drug info:

PubChemData

Smile

CC[C@H]1CCCCN1C(=O)CN2CCN(CC2)CC3=NC4=C(C(=C(S4)C)C)C(=O)N3

DOS

IR

Vibrations