2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]acetate

C11H12NO8S2- — CID 2398131

IUPAC2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]acetate
SMILESCOC(=O)c1sc(S(=O)(=O)NCC(=O)[O-])c(C(=O)OC)c1C
InChIInChI=1S/C11H13NO8S2/c1-5-7(9(15)19-2)11(21-8(5)10(16)20-3)22(17,18)12-4-6(13)14/h12H,4H2,1-3H3,(H,13,14)/p-1
InChIKeyDOQMISIHFJYIMG-UHFFFAOYSA-M
MW350.35 g/mol
LogP-1.34
Rot. Bonds6

About 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]acetate

2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]acetate (PubChem CID 2398131) has the molecular formula C11H12NO8S2- and a molecular weight of 350.35 g/mol. Its IUPAC name is 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]acetate.

Molecular Properties

Compound Name2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]acetate
PubChem CID2398131
Molecular FormulaC11H12NO8S2-
Molecular Weight350.35 g/mol
Exact Mass350.00
IUPAC Name2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]acetate
SMILESCOC(=O)c1sc(S(=O)(=O)NCC(=O)[O-])c(C(=O)OC)c1C
InChIInChI=1S/C11H13NO8S2/c1-5-7(9(15)19-2)11(21-8(5)10(16)20-3)22(17,18)12-4-6(13)14/h12H,4H2,1-3H3,(H,13,14)/p-1
InChIKeyDOQMISIHFJYIMG-UHFFFAOYSA-M
XLogP-1.34
TPSA138.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]benzoate
CID 3638106
dimethyl 3-methyl-5-[[2-oxo-2-[2-oxo-2-(1-phenylethylamino)ethoxy]ethyl]sulfamoyl]thiophene-2,4-dicarboxylate
CID 4830940
dimethyl 3-methyl-5-(naphthalen-1-ylsulfamoyl)thiophene-2,4-dicarboxylate
CID 3640880
dimethyl 5-[(2-methoxyphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
CID 4008693
dimethyl 5-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
CID 11928382
dimethyl 5-[[4-(2-chlorophenoxy)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
CID 3502522
dimethyl 5-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
CID 40846926
dimethyl 5-[[2-(furan-2-ylmethylcarbamoyl)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
CID 2099861
dimethyl 5-[[4-(diethylsulfamoyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 41085326
methyl 3-methoxy-4,5-dimethylthiophene-2-carboxylate
CID 14154178
methyl 4-acetyl-5-amino-3-methylthiophene-2-carboxylate
CID 65354883
methyl 5-amino-4-(dimethylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 64899109

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]acetate?
The IUPAC name of 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]acetate (CID 2398131) is 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]acetate.
What is the SMILES notation for 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]acetate?
The canonical SMILES for 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]acetate is COC(=O)c1sc(S(=O)(=O)NCC(=O)[O-])c(C(=O)OC)c1C.
What is the InChIKey of 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]acetate?
The InChIKey is DOQMISIHFJYIMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO8S2/c1-5-7(9(15)19-2)11(21-8(5)10(16)20-3)22(17,18)12-4-6(13)14/h12H,4H2,1-3H3,(H,13,14)/p-1.
What are the key properties of 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]acetate?
2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]acetate has a molecular weight of 350.35 g/mol, XLogP of -1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]acetate is sourced from PubChem (CID 2398131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).