ethyl 2-(3-chloropropylsulfonylamino)-5-ethylthiophene-3-carboxylate

C12H18ClNO4S2 — CID 43654266

IUPACethyl 2-(3-chloropropylsulfonylamino)-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NS(=O)(=O)CCCCl
InChIInChI=1S/C12H18ClNO4S2/c1-3-9-8-10(12(15)18-4-2)11(19-9)14-20(16,17)7-5-6-13/h8,14H,3-7H2,1-2H3
InChIKeyBMDZCZMHVJXVPL-UHFFFAOYSA-N
MW339.87 g/mol
LogP2.86
Rot. Bonds8

About ethyl 2-(3-chloropropylsulfonylamino)-5-ethylthiophene-3-carboxylate

ethyl 2-(3-chloropropylsulfonylamino)-5-ethylthiophene-3-carboxylate (PubChem CID 43654266) has the molecular formula C12H18ClNO4S2 and a molecular weight of 339.87 g/mol. Its IUPAC name is ethyl 2-(3-chloropropylsulfonylamino)-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloropropylsulfonylamino)-5-ethylthiophene-3-carboxylate
PubChem CID43654266
Molecular FormulaC12H18ClNO4S2
Molecular Weight339.87 g/mol
Exact Mass339.04
IUPAC Nameethyl 2-(3-chloropropylsulfonylamino)-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NS(=O)(=O)CCCCl
InChIInChI=1S/C12H18ClNO4S2/c1-3-9-8-10(12(15)18-4-2)11(19-9)14-20(16,17)7-5-6-13/h8,14H,3-7H2,1-2H3
InChIKeyBMDZCZMHVJXVPL-UHFFFAOYSA-N
XLogP2.86
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(tert-butylsulfamoylamino)-5-ethylthiophene-3-carboxylate
CID 114811418
4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)sulfamoyl]butanoic acid
CID 63618726
ethyl 2-[(3-methoxy-3-oxopropyl)sulfonylamino]-5-methylthiophene-3-carboxylate
CID 63617191
ethyl 2-[(3-chloro-2,2-dimethylpropanoyl)amino]-5-ethylthiophene-3-carboxylate
CID 63680722
ethyl 5-ethyl-2-(propylamino)thiophene-3-carboxylate
CID 63531002
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647
ethyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-ethylthiophene-3-carboxylate
CID 79812984
ethyl 5-ethyl-2-(ethylcarbamoylamino)thiophene-3-carboxylate
CID 43404906
ethyl 2-[(3-chloro-2-methylpropyl)sulfonylamino]-5-methylthiophene-3-carboxylate
CID 79585352
ethyl 5-methyl-2-(2-propan-2-yloxyethylsulfonylamino)thiophene-3-carboxylate
CID 79592877
ethyl 5-ethyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 43404037
ethyl 5-ethyl-2-(2-methylbutanoylamino)thiophene-3-carboxylate
CID 43409835

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloropropylsulfonylamino)-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(3-chloropropylsulfonylamino)-5-ethylthiophene-3-carboxylate (CID 43654266) is ethyl 2-(3-chloropropylsulfonylamino)-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloropropylsulfonylamino)-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(3-chloropropylsulfonylamino)-5-ethylthiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NS(=O)(=O)CCCCl.
What is the InChIKey of ethyl 2-(3-chloropropylsulfonylamino)-5-ethylthiophene-3-carboxylate?
The InChIKey is BMDZCZMHVJXVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO4S2/c1-3-9-8-10(12(15)18-4-2)11(19-9)14-20(16,17)7-5-6-13/h8,14H,3-7H2,1-2H3.
What are the key properties of ethyl 2-(3-chloropropylsulfonylamino)-5-ethylthiophene-3-carboxylate?
ethyl 2-(3-chloropropylsulfonylamino)-5-ethylthiophene-3-carboxylate has a molecular weight of 339.87 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloropropylsulfonylamino)-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 43654266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).