methyl 5-[[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]amino]-1-benzothiophene-2-carboxylate

C21H22N2O7S2 — CID 28560733

IUPACmethyl 5-[[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)c3cc(OC)c(OC)cc3N(C)S(C)(=O)=O)ccc2s1
InChIInChI=1S/C21H22N2O7S2/c1-23(32(5,26)27)15-11-17(29-3)16(28-2)10-14(15)20(24)22-13-6-7-18-12(8-13)9-19(31-18)21(25)30-4/h6-11H,1-5H3,(H,22,24)
InChIKeyPHTCFTMEDGABEG-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.35
Rot. Bonds7

About methyl 5-[[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]amino]-1-benzothiophene-2-carboxylate

methyl 5-[[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 28560733) has the molecular formula C21H22N2O7S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is methyl 5-[[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID28560733
Molecular FormulaC21H22N2O7S2
Molecular Weight478.55 g/mol
Exact Mass478.09
IUPAC Namemethyl 5-[[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)c3cc(OC)c(OC)cc3N(C)S(C)(=O)=O)ccc2s1
InChIInChI=1S/C21H22N2O7S2/c1-23(32(5,26)27)15-11-17(29-3)16(28-2)10-14(15)20(24)22-13-6-7-18-12(8-13)9-19(31-18)21(25)30-4/h6-11H,1-5H3,(H,22,24)
InChIKeyPHTCFTMEDGABEG-UHFFFAOYSA-N
XLogP3.35
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]amino]-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28558079
methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 155017798
methyl 5-[[2-[(5-fluoro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28549040
methyl 5-[[4-methoxy-3-(propylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 28557856
N-(2-bromophenyl)-4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzamide
CID 30148235
methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
CID 90141265
methyl 5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-1-benzothiophene-2-carboxylate
CID 28560561
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethylsulfonyl(methyl)amino]-4,5-dimethoxybenzamide
CID 30150068
methyl 5-[[(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]propanoyl]amino]-1-benzothiophene-2-carboxylate
CID 28549500
methyl 5-[2-[(3-chloro-4-methoxyphenyl)sulfonylamino]propanoylamino]-1-benzothiophene-2-carboxylate
CID 43872746
methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 100567757
N-(3,5-dimethylphenyl)-5-[methyl(methylsulfonyl)amino]-1-benzothiophene-2-carboxamide
CID 50810624

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]amino]-1-benzothiophene-2-carboxylate (CID 28560733) is methyl 5-[[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)c3cc(OC)c(OC)cc3N(C)S(C)(=O)=O)ccc2s1.
What is the InChIKey of methyl 5-[[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is PHTCFTMEDGABEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7S2/c1-23(32(5,26)27)15-11-17(29-3)16(28-2)10-14(15)20(24)22-13-6-7-18-12(8-13)9-19(31-18)21(25)30-4/h6-11H,1-5H3,(H,22,24).
What are the key properties of methyl 5-[[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]amino]-1-benzothiophene-2-carboxylate?
methyl 5-[[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 28560733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).