Geometry & MOs

Info

ID:

447134

PubChem CID:

135280575

Reduced:

ClO8N10C79H101 (1)

Stoich.:

AB8C10D79E101 (1)

Weight, g/mol:

689.270562

ΔHf, kcal/mol:

-286.73

Dipole, Da:

4.85

IP(EA), eV:

 -8.41(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-4-methylphenyl]-N-(2-hydroxyethyl)-N-methylthieno[3,2-b]thiophene-5-carboxamide

Drug info:

PubChemData

Smile

CCN(C1CCN(CC1)C(=O)C=C)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3=O)C)C)C4=CC(=C(C=C4)CN5CC(CC(C5)OC)CCN(C6CCN(CC6)C(=O)C=C)C7=CC(=CC(=C7C)C(=O)NCC8=C(C=C(NC8=O)C)C)C9=CC(=C(C=C9)CN1CCC(CC1)OC)C)Cl

DOS

IR

Vibrations