Geometry & MOs

Info

ID:

443481

PubChem CID:

135259166

Reduced:

SO3N6C31H40 (1)

Stoich.:

AB3C6D31E40 (1)

Weight, g/mol:

622.366511

ΔHf, kcal/mol:

-8.02

Dipole, Da:

1.79

IP(EA), eV:

 -8.79(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2E,4E)-N-(1-butan-2-ylcyclohexyl)-5-[[6-[4-(dimethylamino)piperidine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl]amino]-2,3-dimethyl-6-oxohepta-2,4-dienamide

Drug info:

PubChemData

Smile

C/C/1=C\2/C(CCC(=O)/C(=C1)/NC3=C4C(=C(SC4=NC=N3)C(=O)N5CCC(CC5)N(C)C)C)C6(CCCCC6)NC2=O

DOS

IR

Vibrations