[2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C19H15ClFNO4S — CID 2434447

IUPAC[2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C19H15ClFNO4S/c1-2-25-14-6-4-3-5-13(14)22-16(23)10-26-19(24)18-17(20)12-8-7-11(21)9-15(12)27-18/h3-9H,2,10H2,1H3,(H,22,23)
InChIKeyGIPMKAJQGRDGFO-UHFFFAOYSA-N
MW407.85 g/mol
LogP4.89
Rot. Bonds6

About [2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 2434447) has the molecular formula C19H15ClFNO4S and a molecular weight of 407.85 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID2434447
Molecular FormulaC19H15ClFNO4S
Molecular Weight407.85 g/mol
Exact Mass407.04
IUPAC Name[2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C19H15ClFNO4S/c1-2-25-14-6-4-3-5-13(14)22-16(23)10-26-19(24)18-17(20)12-8-7-11(21)9-15(12)27-18/h3-9H,2,10H2,1H3,(H,22,23)
InChIKeyGIPMKAJQGRDGFO-UHFFFAOYSA-N
XLogP4.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-[(4-chlorophenyl)carbamoyl]phenoxy]acetate
CID 18376881
3-chloro-N-(4-ethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 678908
3-chloro-1-benzothiophene-2-carboxylic acid [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] ester
CID 2357498
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
CID 9118903
3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
CID 11730189
3-chloro-N-[2-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 16349964
3-chloro-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9215516
(2-Piperidin-1-ylphenyl) 3-chloro-1-benzothiophene-2-carboxylate
CID 2812902
3-chloro-N-[3-[(2-methoxyphenyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide
CID 4880279
3-chloro-N-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 2798404
3-chloro-N-(2,4-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 739887
2-(Acetylamino)phenyl 3-chloro-1-benzothiophene-2-carboxylate
CID 931557

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 2434447) is [2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is CCOc1ccccc1NC(=O)COC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is GIPMKAJQGRDGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFNO4S/c1-2-25-14-6-4-3-5-13(14)22-16(23)10-26-19(24)18-17(20)12-8-7-11(21)9-15(12)27-18/h3-9H,2,10H2,1H3,(H,22,23).
What are the key properties of [2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 407.85 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2434447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).