Geometry & MOs

Info

ID:

299089

PubChem CID:

117670831

Reduced:

S3H22C34 (1)

Stoich.:

A3B22C34 (1)

Weight, g/mol:

494.21001

ΔHf, kcal/mol:

130.31

Dipole, Da:

1.49

IP(EA), eV:

 -8.23(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(3R)-1-[3-[(2-cyanophenyl)methyl]-7-(methylamino)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidin-3-yl]carbamate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)C3=C(C=C2)C4(C5=C(S3)C6=C(C=C5)C=C(C=C6)S)C7=CC=CC=C7SC8=CC=CC=C48

DOS

IR

Vibrations