Geometry & MOs

Info

ID:	42273
PubChem CID:	8149381
Reduced:	SN3O5C20H27 (1)
Stoich.:	AB3C5D20E27 (1)
Weight, g/mol:	417.118084
ΔH_f, kcal/mol:	-218.41
Dipole, Da:	4.81
IP(EA), eV:	-9.01(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1CCN(CC1)[C@@H](C)C2=NC3=C(C(=C(S3)C(=O)OCC)C)C(=O)N2

DOS

IR

Vibrations