methyl 5-[[3-(dimethylsulfamoyl)propanoylamino]methyl]thiophene-2-carboxylate

C12H18N2O5S2 — CID 155937740

IUPACmethyl 5-[[3-(dimethylsulfamoyl)propanoylamino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)CCS(=O)(=O)N(C)C)s1
InChIInChI=1S/C12H18N2O5S2/c1-14(2)21(17,18)7-6-11(15)13-8-9-4-5-10(20-9)12(16)19-3/h4-5H,6-8H2,1-3H3,(H,13,15)
InChIKeyBAMQJUNHMLEDNK-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.43
Rot. Bonds7

About methyl 5-[[3-(dimethylsulfamoyl)propanoylamino]methyl]thiophene-2-carboxylate

methyl 5-[[3-(dimethylsulfamoyl)propanoylamino]methyl]thiophene-2-carboxylate (PubChem CID 155937740) has the molecular formula C12H18N2O5S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl 5-[[3-(dimethylsulfamoyl)propanoylamino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-(dimethylsulfamoyl)propanoylamino]methyl]thiophene-2-carboxylate
PubChem CID155937740
Molecular FormulaC12H18N2O5S2
Molecular Weight334.42 g/mol
Exact Mass334.07
IUPAC Namemethyl 5-[[3-(dimethylsulfamoyl)propanoylamino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)CCS(=O)(=O)N(C)C)s1
InChIInChI=1S/C12H18N2O5S2/c1-14(2)21(17,18)7-6-11(15)13-8-9-4-5-10(20-9)12(16)19-3/h4-5H,6-8H2,1-3H3,(H,13,15)
InChIKeyBAMQJUNHMLEDNK-UHFFFAOYSA-N
XLogP0.43
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-(dimethylsulfamoyl)propanoylamino]benzoate
CID 110343407
methyl 5-[[2-hydroxypropyl(propan-2-yl)amino]methyl]thiophene-2-carboxylate
CID 75425998
5-[[4-(5-methylthiophen-2-yl)butanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110444
methyl 5-propylthiophene-2-carboxylate
CID 14933665
methyl 5-(2-hydroxyethyl)thiophene-2-carboxylate
CID 10845237
methyl 5-(diethylaminomethyl)thiophene-2-carboxylate
CID 71563456
5-[[3-[4-(methylsulfamoyl)phenyl]propanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110930
methyl 5-(2-sulfanylethyl)thiophene-2-carboxylate
CID 10512323
methyl 5-[[butyl(methyl)amino]methyl]thiophene-2-carboxylate
CID 21086213
methyl 5-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate
CID 47143664
5-[[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]methyl]thiophene-2-carboxylic acid
CID 122110662
methyl 4-[(5-methylthiophen-2-yl)methylamino]-4-oxobutanoate
CID 110733948

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(dimethylsulfamoyl)propanoylamino]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[3-(dimethylsulfamoyl)propanoylamino]methyl]thiophene-2-carboxylate (CID 155937740) is methyl 5-[[3-(dimethylsulfamoyl)propanoylamino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-(dimethylsulfamoyl)propanoylamino]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[3-(dimethylsulfamoyl)propanoylamino]methyl]thiophene-2-carboxylate is COC(=O)c1ccc(CNC(=O)CCS(=O)(=O)N(C)C)s1.
What is the InChIKey of methyl 5-[[3-(dimethylsulfamoyl)propanoylamino]methyl]thiophene-2-carboxylate?
The InChIKey is BAMQJUNHMLEDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S2/c1-14(2)21(17,18)7-6-11(15)13-8-9-4-5-10(20-9)12(16)19-3/h4-5H,6-8H2,1-3H3,(H,13,15).
What are the key properties of methyl 5-[[3-(dimethylsulfamoyl)propanoylamino]methyl]thiophene-2-carboxylate?
methyl 5-[[3-(dimethylsulfamoyl)propanoylamino]methyl]thiophene-2-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 0.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(dimethylsulfamoyl)propanoylamino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 155937740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).