Geometry & MOs

Info

ID:	134080
PubChem CID:	51638167
Reduced:	O2S3N4C22H26 (1)
Stoich.:	A2B3C4D22E26 (1)
Weight, g/mol:	474.12179
ΔH_f, kcal/mol:	-5.75
Dipole, Da:	4.52
IP(EA), eV:	-8.61(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(2S)-1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-prop-2-enyl-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CCN1CCN(CC1)C(=O)[C@@H](C)SC2=NC3=C(C(=CS3)C4=CC=CS4)C(=O)N2CC=C

DOS

IR

Vibrations