Geometry & MOs

Info

ID:

239630

PubChem CID:

93166817

Reduced:

ClSN3O4C27H30 (1)

Stoich.:

ABC3D4E27F30 (1)

Weight, g/mol:

515.164555

ΔHf, kcal/mol:

-112.69

Dipole, Da:

3.99

IP(EA), eV:

 -8.49(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-tert-butyl-1-[2-[(4S)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(furan-2-ylmethyl)urea

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)N(CCOC)CC(=O)N2CCC3=C([C@@H]2COC4=CC=C(C=C4)Cl)C=CS3

DOS

IR

Vibrations