(2-amino-2-oxoethyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

C13H11ClN2O4S — CID 2441502

IUPAC(2-amino-2-oxoethyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESNC(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H11ClN2O4S/c14-11-7-3-1-2-4-8(7)21-12(11)13(19)16-5-10(18)20-6-9(15)17/h1-4H,5-6H2,(H2,15,17)(H,16,19)
InChIKeyRJHHUJJBHILXQJ-UHFFFAOYSA-N
MW326.76 g/mol
LogP1.31
Rot. Bonds5

About (2-amino-2-oxoethyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate

(2-amino-2-oxoethyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 2441502) has the molecular formula C13H11ClN2O4S and a molecular weight of 326.76 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID2441502
Molecular FormulaC13H11ClN2O4S
Molecular Weight326.76 g/mol
Exact Mass326.01
IUPAC Name(2-amino-2-oxoethyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESNC(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H11ClN2O4S/c14-11-7-3-1-2-4-8(7)21-12(11)13(19)16-5-10(18)20-6-9(15)17/h1-4H,5-6H2,(H2,15,17)(H,16,19)
InChIKeyRJHHUJJBHILXQJ-UHFFFAOYSA-N
XLogP1.31
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2-amino-2-oxoethyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate with MolForge

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Related Compounds

3-chloro-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 2853923
3-chloro-N-cyclopropyl-1-benzothiophene-2-carboxamide
CID 673330
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 4589326
3-chloro-N-[2-(cyclopropylamino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 18163749
3,6-dichloro-N-(2-morpholinoethyl)benzo[b]thiophene-2-carboxamide
CID 980359
3-chloro-N-[2-(morpholin-4-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 678100
(3-chloro-1-benzothiophen-2-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 889570
(3-chloro-1-benzothiophen-2-yl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 889571
3-chloro-6-fluoro-N-[3-(morpholin-4-yl)propyl]-1-benzothiophene-2-carboxamide
CID 2329891
[2-(N-methylanilino)-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2425149
4-(3-Chloro-1-benzothiophene-2-carbonyl)-2,6-dimethylmorpholine
CID 2938150
3,6-dichloro-N-(oxolan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 3118316

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of (2-amino-2-oxoethyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 2441502) is (2-amino-2-oxoethyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for (2-amino-2-oxoethyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for (2-amino-2-oxoethyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is NC(=O)COC(=O)CNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of (2-amino-2-oxoethyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is RJHHUJJBHILXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4S/c14-11-7-3-1-2-4-8(7)21-12(11)13(19)16-5-10(18)20-6-9(15)17/h1-4H,5-6H2,(H2,15,17)(H,16,19).
What are the key properties of (2-amino-2-oxoethyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
(2-amino-2-oxoethyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 326.76 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 2441502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).