dimethyl 5-[[2-(furan-2-ylmethylcarbamoyl)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate

C21H20N2O8S2 — CID 2099861

IUPACdimethyl 5-[[2-(furan-2-ylmethylcarbamoyl)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)c(C(=O)OC)c1C
InChIInChI=1S/C21H20N2O8S2/c1-12-16(19(25)29-2)21(32-17(12)20(26)30-3)33(27,28)23-15-9-5-4-8-14(15)18(24)22-11-13-7-6-10-31-13/h4-10,23H,11H2,1-3H3,(H,22,24)
InChIKeyMOABQBQBESKBDL-UHFFFAOYSA-N
MW492.53 g/mol
LogP2.95
Rot. Bonds8

About dimethyl 5-[[2-(furan-2-ylmethylcarbamoyl)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[2-(furan-2-ylmethylcarbamoyl)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2099861) has the molecular formula C21H20N2O8S2 and a molecular weight of 492.53 g/mol. Its IUPAC name is dimethyl 5-[[2-(furan-2-ylmethylcarbamoyl)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-(furan-2-ylmethylcarbamoyl)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
PubChem CID2099861
Molecular FormulaC21H20N2O8S2
Molecular Weight492.53 g/mol
Exact Mass492.07
IUPAC Namedimethyl 5-[[2-(furan-2-ylmethylcarbamoyl)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)c(C(=O)OC)c1C
InChIInChI=1S/C21H20N2O8S2/c1-12-16(19(25)29-2)21(32-17(12)20(26)30-3)33(27,28)23-15-9-5-4-8-14(15)18(24)22-11-13-7-6-10-31-13/h4-10,23H,11H2,1-3H3,(H,22,24)
InChIKeyMOABQBQBESKBDL-UHFFFAOYSA-N
XLogP2.95
TPSA141.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[3,5-bis(methoxycarbonyl)-4-methylthiophen-2-yl]sulfonylamino]benzoate
CID 3638106
N-(furan-2-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 1112090
N-(furan-2-ylmethyl)-2-[(2-methoxyphenyl)sulfonylamino]benzamide
CID 51170390
dimethyl 5-[(2-methoxyphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
CID 4008693
4-[[2-(furan-2-ylmethylcarbamoyl)phenyl]sulfamoyl]benzoate
CID 8603467
methyl 4-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178254
N-(furan-2-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzamide
CID 26982526
2-[(5-benzamido-1,3,4-thiadiazol-2-yl)sulfonylamino]-N-(furan-2-ylmethyl)benzamide
CID 100549501
methyl 2-(furan-2-ylmethylamino)benzoate
CID 43087160
N-(furan-2-ylmethyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]benzamide
CID 94878119
4-chloro-N-[2-(furan-2-ylmethylcarbamoyl)phenyl]-3-[(2-methylphenyl)sulfamoyl]benzamide
CID 4234401
N-(furan-2-ylmethyl)-4-methoxy-2,3,5-trimethylbenzamide
CID 110762882

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-(furan-2-ylmethylcarbamoyl)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-(furan-2-ylmethylcarbamoyl)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate (CID 2099861) is dimethyl 5-[[2-(furan-2-ylmethylcarbamoyl)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-(furan-2-ylmethylcarbamoyl)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-(furan-2-ylmethylcarbamoyl)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(S(=O)(=O)Nc2ccccc2C(=O)NCc2ccco2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[[2-(furan-2-ylmethylcarbamoyl)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is MOABQBQBESKBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O8S2/c1-12-16(19(25)29-2)21(32-17(12)20(26)30-3)33(27,28)23-15-9-5-4-8-14(15)18(24)22-11-13-7-6-10-31-13/h4-10,23H,11H2,1-3H3,(H,22,24).
What are the key properties of dimethyl 5-[[2-(furan-2-ylmethylcarbamoyl)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[2-(furan-2-ylmethylcarbamoyl)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 492.53 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-(furan-2-ylmethylcarbamoyl)phenyl]sulfamoyl]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2099861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).