Geometry & MOs

Info

ID:	33678
PubChem CID:	7887459
Reduced:	S2O3N4C18H22 (1)
Stoich.:	A2B3C4D18E22 (1)
Weight, g/mol:	389.103183
ΔH_f, kcal/mol:	-97.6
Dipole, Da:	0.93
IP(EA), eV:	-8.94(-1.11)
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-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide

Drug info:

PubChemData

Smile

CC[C@H]1C(=C(NC(=O)N1)CSC2=NC=NC3=C2C(=C(S3)C)C)C(=O)OCC

DOS

IR

Vibrations