methyl 3-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate

C21H22N2O7S2 — CID 20944663

IUPACmethyl 3-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)N(C)CC(=O)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H22N2O7S2/c1-23(12-18(24)22-13-9-10-15(28-2)16(11-13)29-3)32(26,27)20-14-7-5-6-8-17(14)31-19(20)21(25)30-4/h5-11H,12H2,1-4H3,(H,22,24)
InChIKeyAHPUOTYMEQRITM-UHFFFAOYSA-N
MW478.55 g/mol
LogP2.96
Rot. Bonds8

About methyl 3-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate

methyl 3-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate (PubChem CID 20944663) has the molecular formula C21H22N2O7S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is methyl 3-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate
PubChem CID20944663
Molecular FormulaC21H22N2O7S2
Molecular Weight478.55 g/mol
Exact Mass478.09
IUPAC Namemethyl 3-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)N(C)CC(=O)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H22N2O7S2/c1-23(12-18(24)22-13-9-10-15(28-2)16(11-13)29-3)32(26,27)20-14-7-5-6-8-17(14)31-19(20)21(25)30-4/h5-11H,12H2,1-4H3,(H,22,24)
InChIKeyAHPUOTYMEQRITM-UHFFFAOYSA-N
XLogP2.96
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[[2-(2-fluoroanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate
CID 20944650
N-(3,4-difluorophenyl)-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 28546084
methyl 5-[[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28549040
N-(3,4-dimethoxyphenyl)-2-(N-methylsulfonylanilino)acetamide
CID 3542360
2-[benzyl(methyl)amino]-N-(3,4-dimethoxyphenyl)acetamide
CID 8901253
N-(9-ethylcarbazol-3-yl)-2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 30168613
N-(9-ethylcarbazol-3-yl)-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 45372888
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(3,4-dimethoxyphenyl)acetamide
CID 1206346
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3,4-dimethoxyphenyl)acetamide
CID 9047691
N-(3,4-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 4548442
methyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373356
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate (CID 20944663) is methyl 3-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1S(=O)(=O)N(C)CC(=O)Nc1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate?
The InChIKey is AHPUOTYMEQRITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7S2/c1-23(12-18(24)22-13-9-10-15(28-2)16(11-13)29-3)32(26,27)20-14-7-5-6-8-17(14)31-19(20)21(25)30-4/h5-11H,12H2,1-4H3,(H,22,24).
What are the key properties of methyl 3-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate?
methyl 3-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3,4-dimethoxyanilino)-2-oxoethyl]-methylsulfamoyl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 20944663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).