[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

C20H17ClFNO5S — CID 27775527

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)OCC(=O)Nc2cc(Cl)ccc2OC)sc2cccc(F)c12
InChIInChI=1S/C20H17ClFNO5S/c1-26-9-12-18-13(22)4-3-5-16(18)29-19(12)20(25)28-10-17(24)23-14-8-11(21)6-7-15(14)27-2/h3-8H,9-10H2,1-2H3,(H,23,24)
InChIKeyFUTQEWUMQYJXEJ-UHFFFAOYSA-N
MW437.88 g/mol
LogP4.64
Rot. Bonds7

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (PubChem CID 27775527) has the molecular formula C20H17ClFNO5S and a molecular weight of 437.88 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
PubChem CID27775527
Molecular FormulaC20H17ClFNO5S
Molecular Weight437.88 g/mol
Exact Mass437.05
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
SMILESCOCc1c(C(=O)OCC(=O)Nc2cc(Cl)ccc2OC)sc2cccc(F)c12
InChIInChI=1S/C20H17ClFNO5S/c1-26-9-12-18-13(22)4-3-5-16(18)29-19(12)20(25)28-10-17(24)23-14-8-11(21)6-7-15(14)27-2/h3-8H,9-10H2,1-2H3,(H,23,24)
InChIKeyFUTQEWUMQYJXEJ-UHFFFAOYSA-N
XLogP4.64
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 55392651
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7887199
[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 25359971
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823508
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624069
N-(5-chloro-2-methoxyphenyl)-2-(2-fluorophenoxy)acetamide
CID 2326605
(2-methylphenyl)methyl 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 7736124
N-(3,4-difluorophenyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 27667570
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538476
N-(5-chloro-2-methoxyphenyl)-2-(3-fluorophenoxy)acetamide
CID 2710232
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35987562
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2458837

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate (CID 27775527) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is COCc1c(C(=O)OCC(=O)Nc2cc(Cl)ccc2OC)sc2cccc(F)c12.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
The InChIKey is FUTQEWUMQYJXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO5S/c1-26-9-12-18-13(22)4-3-5-16(18)29-19(12)20(25)28-10-17(24)23-14-8-11(21)6-7-15(14)27-2/h3-8H,9-10H2,1-2H3,(H,23,24).
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate has a molecular weight of 437.88 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 27775527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).