[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

C13H11Cl2NO3S — CID 3962744

IUPAC[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESCCNC(=O)COC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C13H11Cl2NO3S/c1-2-16-10(17)6-19-13(18)12-11(15)8-4-3-7(14)5-9(8)20-12/h3-5H,2,6H2,1H3,(H,16,17)
InChIKeyLFMRMLIPMSIAGU-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.50
Rot. Bonds4

About [2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 3962744) has the molecular formula C13H11Cl2NO3S and a molecular weight of 332.21 g/mol. Its IUPAC name is [2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
PubChem CID3962744
Molecular FormulaC13H11Cl2NO3S
Molecular Weight332.21 g/mol
Exact Mass330.98
IUPAC Name[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESCCNC(=O)COC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C13H11Cl2NO3S/c1-2-16-10(17)6-19-13(18)12-11(15)8-4-3-7(14)5-9(8)20-12/h3-5H,2,6H2,1H3,(H,16,17)
InChIKeyLFMRMLIPMSIAGU-UHFFFAOYSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2693362
[2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3635344
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
[2-(2-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 5008110
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3294371
[2-(4-nitroanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3879575
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2093875
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2416131
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3975527
N-(2-amino-2-oxoethyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 60675704
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 23742087
[2-(2-methylpropylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4564247

Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 3962744) is [2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is CCNC(=O)COC(=O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of [2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The InChIKey is LFMRMLIPMSIAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO3S/c1-2-16-10(17)6-19-13(18)12-11(15)8-4-3-7(14)5-9(8)20-12/h3-5H,2,6H2,1H3,(H,16,17).
What are the key properties of [2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 332.21 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3962744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).