methyl 5-[[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate

C20H19FN2O6S2 — CID 28549040

IUPACmethyl 5-[[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)CN(C)S(=O)(=O)c3cc(F)ccc3OC)ccc2s1
InChIInChI=1S/C20H19FN2O6S2/c1-23(31(26,27)18-10-13(21)4-6-15(18)28-2)11-19(24)22-14-5-7-16-12(8-14)9-17(30-16)20(25)29-3/h4-10H,11H2,1-3H3,(H,22,24)
InChIKeyQRHPUFRZEXCDJU-UHFFFAOYSA-N
MW466.51 g/mol
LogP3.09
Rot. Bonds7

About methyl 5-[[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate

methyl 5-[[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 28549040) has the molecular formula C20H19FN2O6S2 and a molecular weight of 466.51 g/mol. Its IUPAC name is methyl 5-[[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID28549040
Molecular FormulaC20H19FN2O6S2
Molecular Weight466.51 g/mol
Exact Mass466.07
IUPAC Namemethyl 5-[[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)CN(C)S(=O)(=O)c3cc(F)ccc3OC)ccc2s1
InChIInChI=1S/C20H19FN2O6S2/c1-23(31(26,27)18-10-13(21)4-6-15(18)28-2)11-19(24)22-14-5-7-16-12(8-14)9-17(30-16)20(25)29-3/h4-10H,11H2,1-3H3,(H,22,24)
InChIKeyQRHPUFRZEXCDJU-UHFFFAOYSA-N
XLogP3.09
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28548377
N-(4-fluorophenyl)-2-[(2-methoxy-5-propan-2-ylphenyl)sulfonyl-methylamino]acetamide
CID 30168353
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 45373445
methyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28558079
N-(9-ethylcarbazol-3-yl)-2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 30168613
methyl 5-[[(3R)-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 28550818
methyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373356
N-(3-chloro-4-fluorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 1022058
methyl 5-[[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 28560733
2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 92517160
N-(3-acetamido-4-methoxyphenyl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 35348384
2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 30168616

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate (CID 28549040) is methyl 5-[[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)CN(C)S(=O)(=O)c3cc(F)ccc3OC)ccc2s1.
What is the InChIKey of methyl 5-[[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is QRHPUFRZEXCDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O6S2/c1-23(31(26,27)18-10-13(21)4-6-15(18)28-2)11-19(24)22-14-5-7-16-12(8-14)9-17(30-16)20(25)29-3/h4-10H,11H2,1-3H3,(H,22,24).
What are the key properties of methyl 5-[[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate?
methyl 5-[[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 466.51 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 28549040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).