Geometry & MOs

Info

ID:	31793
PubChem CID:	3718272
Reduced:	ClOSN4H17C25 (1)
Stoich.:	ABCD4E17F25 (1)
Weight, g/mol:	421.112999
ΔH_f, kcal/mol:	115.57
Dipole, Da:	5.25
IP(EA), eV:	-9.24(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]acetate

Drug info:

PubChemData

Smile

C1=CC=C2C=C(C=CC2=C1)C(=O)CSC3=NN=C(N3C4=CC=C(C=C4)Cl)C5=CN=CC=C5

DOS

IR

Vibrations