Methyl 4-[[2-Oxo-2-[(3-thienylmethyl)amino]acetyl]amino]benzoate - CAS 1060349-47-4

Name: Methyl 4-[[2-Oxo-2-[(3-thienylmethyl)amino]acetyl]amino]benzoate
Brand: BOC Sciences
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Catalog:	BB056374
Product Name:	Methyl 4-[[2-Oxo-2-[(3-thienylmethyl)amino]acetyl]amino]benzoate
CAS:	1060349-47-4
Synonyms:	Methyl Ester 4- [[2- Oxo- 2- [(3- thienylmethyl) amino] acetyl] amino]benzoic Acid

Technical Data

IUPAC Name:	methyl 4-[[2-oxo-2-(thiophen-3-ylmethylamino)acetyl]amino]benzoate
Description:	Methyl 4-[[2-Oxo-2-[(3-thienylmethyl)amino]acetyl]amino]benzoate is used in preparation of N-formylated aryl amines with a phosphonic anhydride.
Molecular Weight:	318.35
Molecular Formula:	C15H14N2O4S
Canonical SMILES:	COC(=O)C1=CC=C(C=C1)NC(=O)C(=O)NCC2=CSC=C2
InChI:	InChI=1S/C15H14N2O4S/c1-21-15(20)11-2-4-12(5-3-11)17-14(19)13(18)16-8-10-6-7-22-9-10/h2-7,9H,8H2,1H3,(H,16,18)(H,17,19)
InChI Key:	OBTHLUFHPJCVFO-UHFFFAOYSA-N
References:	Isloor, Arun M., et al. U.S., (2018).

Complexity:	422
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	318.06742811
Formal Charge:	0
Heavy Atom Count:	22
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	318.06742811
Rotatable Bond Count:	5
Topological Polar Surface Area:	113Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8