[2-[[3-(2-Chlorobenzoyl)-5-ethyl-2-thienyl]amino]-2-oxoethyl]carbamic Acid Benzyl Ester - CAS 50508-73-1

Catalog:	BB070150
Product Name:	[2-[[3-(2-Chlorobenzoyl)-5-ethyl-2-thienyl]amino]-2-oxoethyl]carbamic Acid Benzyl Ester
CAS:	50508-73-1
Synonyms:	[2-[[3-(2-Chlorobenzoyl)-5-ethyl-2-thienyl]amino]-2-oxoethyl]carbamic Acid Phenylmethyl Ester

Technical Data

IUPAC Name:	benzyl N-[2-[[3-(2-chlorobenzoyl)-5-ethylthiophen-2-yl]amino]-2-oxoethyl]carbamate
Description:	Used in the preparation of Clotiazepam (C587410) and thienylamide derivatives as cholecystokinin inhibitors.
Molecular Weight:	456.94
Molecular Formula:	C23H21ClN2O4S
Canonical SMILES:	CCC1=CC(=C(S1)NC(=O)CNC(=O)OCC2=CC=CC=C2)C(=O)C3=CC=CC=C3Cl
InChI:	InChI=1S/C23H21ClN2O4S/c1-2-16-12-18(21(28)17-10-6-7-11-19(17)24)22(31-16)26-20(27)13-25-23(29)30-14-15-8-4-3-5-9-15/h3-12H,2,13-14H2,1H3,(H,25,29)(H,26,27)
InChI Key:	XKPRZPJMXDVIEE-UHFFFAOYSA-N
Melting Point:	118-120°C
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	Light Yellow Solid
Storage:	-20°C

Complexity:	629
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	456.091056
Formal Charge:	0
Heavy Atom Count:	31
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	456.091056
Rotatable Bond Count:	9
Topological Polar Surface Area:	113Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.7