Geometry & MOs

Info

ID:	33672
PubChem CID:	7887416
Reduced:	S2O3N5C18H21 (1)
Stoich.:	A2B3C5D18E21 (1)
Weight, g/mol:	364.139154
ΔH_f, kcal/mol:	-89.68
Dipole, Da:	8.42
IP(EA), eV:	-8.48(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CCCN1C(=C(C(=O)N(C1=O)C)C(=O)CSC2=NC=NC3=C2C(=C(S3)C)C)N

DOS

IR

Vibrations