Geometry & MOs

Info

ID:	56139
PubChem CID:	17422163
Reduced:	ClNSO2C14H14 (1)
Stoich.:	ABCD2E14F14 (1)
Weight, g/mol:	334.098728
ΔH_f, kcal/mol:	-45.11
Dipole, Da:	4.33
IP(EA), eV:	-8.85(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-(2-methoxycarbonylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)NC(=O)CCC2=CSC=C2

DOS

IR

Vibrations