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

C18H13ClFNO4S — CID 4858749

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)cc1
InChIInChI=1S/C18H13ClFNO4S/c1-24-12-5-3-11(4-6-12)21-15(22)9-25-18(23)17-16(19)13-7-2-10(20)8-14(13)26-17/h2-8H,9H2,1H3,(H,21,22)
InChIKeyHYNUVCOOXITADD-UHFFFAOYSA-N
MW393.82 g/mol
LogP4.50
Rot. Bonds5

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

[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (PubChem CID 4858749) has the molecular formula C18H13ClFNO4S and a molecular weight of 393.82 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
PubChem CID4858749
Molecular FormulaC18H13ClFNO4S
Molecular Weight393.82 g/mol
Exact Mass393.02
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)cc1
InChIInChI=1S/C18H13ClFNO4S/c1-24-12-5-3-11(4-6-12)21-15(22)9-25-18(23)17-16(19)13-7-2-10(20)8-14(13)26-17/h2-8H,9H2,1H3,(H,21,22)
InChIKeyHYNUVCOOXITADD-UHFFFAOYSA-N
XLogP4.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4590844
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 46617448
[2-(2-bromoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2369999
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 3626414
[2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3635344
[2-(cyclopropylamino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 23987979
[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 7395428
[2-(3-nitroanilino)-2-oxoethyl] 3-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 23906080
[2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate
CID 46925007
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761352
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 16529166
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 2569231

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate (CID 4858749) is [2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is COc1ccc(NC(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
The InChIKey is HYNUVCOOXITADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO4S/c1-24-12-5-3-11(4-6-12)21-15(22)9-25-18(23)17-16(19)13-7-2-10(20)8-14(13)26-17/h2-8H,9H2,1H3,(H,21,22).
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate?
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate has a molecular weight of 393.82 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4858749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).