Geometry & MOs

Info

ID:

310234

PubChem CID:

126577087

Reduced:

S2O3N4C31H34 (1)

Stoich.:

A2B3C4D31E34 (1)

Weight, g/mol:

454.149718

ΔHf, kcal/mol:

-46.13

Dipole, Da:

3.02

IP(EA), eV:

 -8.4(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(3-acetyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methyl]urea

Drug info:

PubChemData

Smile

CC(=O)C1=C(SC2=C1CCCC2)NC(=O)NCC3=C(SC4=C3CCN(C4)CC5=CC=C(C=C5)OC)N6C=CC=C6

DOS

IR

Vibrations