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

C16H14NO8S2- — CID 3638106

IUPAC2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]benzoate
SMILESCOC(=O)c1sc(S(=O)(=O)Nc2ccccc2C(=O)[O-])c(C(=O)OC)c1C
InChIInChI=1S/C16H15NO8S2/c1-8-11(14(20)24-2)16(26-12(8)15(21)25-3)27(22,23)17-10-7-5-4-6-9(10)13(18)19/h4-7,17H,1-3H3,(H,18,19)/p-1
InChIKeyPNVQLOACFHRKCN-UHFFFAOYSA-M
MW412.42 g/mol
LogP0.79
Rot. Bonds6

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

2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]benzoate (PubChem CID 3638106) has the molecular formula C16H14NO8S2- and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]benzoate.

Molecular Properties

Compound Name2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]benzoate
PubChem CID3638106
Molecular FormulaC16H14NO8S2-
Molecular Weight412.42 g/mol
Exact Mass412.02
IUPAC Name2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]benzoate
SMILESCOC(=O)c1sc(S(=O)(=O)Nc2ccccc2C(=O)[O-])c(C(=O)OC)c1C
InChIInChI=1S/C16H15NO8S2/c1-8-11(14(20)24-2)16(26-12(8)15(21)25-3)27(22,23)17-10-7-5-4-6-9(10)13(18)19/h4-7,17H,1-3H3,(H,18,19)/p-1
InChIKeyPNVQLOACFHRKCN-UHFFFAOYSA-M
XLogP0.79
TPSA138.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

dimethyl 5-[(2-methoxyphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
CID 4008693
dimethyl 3-methyl-5-(naphthalen-1-ylsulfamoyl)thiophene-2,4-dicarboxylate
CID 3640880
dimethyl 5-[[2-(furan-2-ylmethylcarbamoyl)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
CID 2099861
2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]acetate
CID 2398131
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
methyl 2-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423372
2-[(4-propan-2-ylphenyl)sulfonylamino]benzoate
CID 7574221
2-[(4-acetamidophenyl)sulfonylamino]benzoate
CID 7040069
diethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 121041096
2-[(6-methylnaphthalen-2-yl)sulfonylamino]benzoate
CID 7573844
methyl 2-[(5-bromo-4-methylthiophen-2-yl)sulfonylamino]benzoate
CID 79912735

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]benzoate?
The IUPAC name of 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]benzoate (CID 3638106) is 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]benzoate.
What is the SMILES notation for 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]benzoate?
The canonical SMILES for 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]benzoate is COC(=O)c1sc(S(=O)(=O)Nc2ccccc2C(=O)[O-])c(C(=O)OC)c1C.
What is the InChIKey of 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]benzoate?
The InChIKey is PNVQLOACFHRKCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15NO8S2/c1-8-11(14(20)24-2)16(26-12(8)15(21)25-3)27(22,23)17-10-7-5-4-6-9(10)13(18)19/h4-7,17H,1-3H3,(H,18,19)/p-1.
What are the key properties of 2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]benzoate?
2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]benzoate has a molecular weight of 412.42 g/mol, XLogP of 0.79, 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]benzoate is sourced from PubChem (CID 3638106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).