[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

C21H18ClFN2O6S2 — CID 4171306

IUPAC[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H18ClFN2O6S2/c22-19-16-5-4-13(23)10-17(16)32-20(19)21(27)31-12-18(26)24-14-2-1-3-15(11-14)33(28,29)25-6-8-30-9-7-25/h1-5,10-11H,6-9,12H2,(H,24,26)
InChIKeyZQFFBMDUHXYPTH-UHFFFAOYSA-N
MW512.97 g/mol
LogP3.51
Rot. Bonds6

About [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 4171306) has the molecular formula C21H18ClFN2O6S2 and a molecular weight of 512.97 g/mol. Its IUPAC name is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID4171306
Molecular FormulaC21H18ClFN2O6S2
Molecular Weight512.97 g/mol
Exact Mass512.03
IUPAC Name[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H18ClFN2O6S2/c22-19-16-5-4-13(23)10-17(16)32-20(19)21(27)31-12-18(26)24-14-2-1-3-15(11-14)33(28,29)25-6-8-30-9-7-25/h1-5,10-11H,6-9,12H2,(H,24,26)
InChIKeyZQFFBMDUHXYPTH-UHFFFAOYSA-N
XLogP3.51
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.97
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 4171306) is [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1sc2cc(F)ccc2c1Cl)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is ZQFFBMDUHXYPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O6S2/c22-19-16-5-4-13(23)10-17(16)32-20(19)21(27)31-12-18(26)24-14-2-1-3-15(11-14)33(28,29)25-6-8-30-9-7-25/h1-5,10-11H,6-9,12H2,(H,24,26).
What are the key properties of [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 512.97 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4171306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).