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

C13H12ClNO3S — CID 2166794

IUPACethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H12ClNO3S/c1-2-18-10(16)7-15-13(17)12-11(14)8-5-3-4-6-9(8)19-12/h3-6H,2,7H2,1H3,(H,15,17)
InChIKeyDKLAGMCUHHUBRY-UHFFFAOYSA-N
MW297.76 g/mol
LogP2.85
Rot. Bonds4

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

ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (PubChem CID 2166794) has the molecular formula C13H12ClNO3S and a molecular weight of 297.76 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
PubChem CID2166794
Molecular FormulaC13H12ClNO3S
Molecular Weight297.76 g/mol
Exact Mass297.02
IUPAC Nameethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H12ClNO3S/c1-2-18-10(16)7-15-13(17)12-11(14)8-5-3-4-6-9(8)19-12/h3-6H,2,7H2,1H3,(H,15,17)
InChIKeyDKLAGMCUHHUBRY-UHFFFAOYSA-N
XLogP2.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 16577291
(3,3-dimethyl-2-oxobutyl) 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170526
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55398611
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 42964933
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170517
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-N-ethoxy-1-benzothiophene-2-carboxamide
CID 18169005
1-benzothiophen-3-ylmethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 55884820
(2-methoxy-5-methylphenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7604966
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900
(2-chloro-6-fluorophenyl)methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 42000511
ethyl 3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]benzoate
CID 9228140

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate (CID 2166794) is ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is CCOC(=O)CNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
The InChIKey is DKLAGMCUHHUBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S/c1-2-18-10(16)7-15-13(17)12-11(14)8-5-3-4-6-9(8)19-12/h3-6H,2,7H2,1H3,(H,15,17).
What are the key properties of ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate?
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate has a molecular weight of 297.76 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 2166794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).