Geometry & MOs

Info

ID:

32046

PubChem CID:

4254230

Reduced:

O2S2N3H17C21 (2)

Stoich.:

A2B2C3D17E21 (2)

Weight, g/mol:

426.070799

ΔHf, kcal/mol:

38.51

Dipole, Da:

9.13

IP(EA), eV:

 -8.44(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(7-methoxy-2-oxochromen-4-yl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCOC1=CC2=C(C=C1)N=C(S2)SCC(=O)NC3=CC=C(C=C3)C4=NC5=C(C=C(C=C5)NC(=O)CSC6=NC7=C(S6)C=C(C=C7)OCC)C(=N4)C8=CC=CC=C8

DOS

IR

Vibrations