Geometry & MOs

Info

ID:	394296
PubChem CID:	135022706
Reduced:	N3O5C28H34 (2)
Stoich.:	A3B5C28D34 (2)
Weight, g/mol:	302.036128
ΔH_f, kcal/mol:	-390.02
Dipole, Da:	4.99
IP(EA), eV:	-8.3(0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl (E)-2-(2,2-dicyano-1-thiophen-2-ylethenyl)but-2-enedioate

Drug info:

Smile

CCOC(=O)[C@@H]1C[C@@]2([C@H](N1C(=O)[C@H](CC3=CC=CC=C3)N(C)C(=O)OC(C)(C)C)NC4=CC=CC=C42)[C@@]56C[C@H](N([C@@H]5NC7=CC=CC=C67)C(=O)[C@H](CC8=CC=CC=C8)N(C)C(=O)OC(C)(C)C)C(=O)OCC

DOS

IR

Vibrations