ethyl 5-(butylsulfonylamino)-3-methylthiophene-2-carboxylate

C12H19NO4S2 — CID 43406406

IUPACethyl 5-(butylsulfonylamino)-3-methylthiophene-2-carboxylate
SMILESCCCCS(=O)(=O)Nc1cc(C)c(C(=O)OCC)s1
InChIInChI=1S/C12H19NO4S2/c1-4-6-7-19(15,16)13-10-8-9(3)11(18-10)12(14)17-5-2/h8,13H,4-7H2,1-3H3
InChIKeyXNGIXHZXOHTNFP-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.78
Rot. Bonds7

About ethyl 5-(butylsulfonylamino)-3-methylthiophene-2-carboxylate

ethyl 5-(butylsulfonylamino)-3-methylthiophene-2-carboxylate (PubChem CID 43406406) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is ethyl 5-(butylsulfonylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(butylsulfonylamino)-3-methylthiophene-2-carboxylate
PubChem CID43406406
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Nameethyl 5-(butylsulfonylamino)-3-methylthiophene-2-carboxylate
SMILESCCCCS(=O)(=O)Nc1cc(C)c(C(=O)OCC)s1
InChIInChI=1S/C12H19NO4S2/c1-4-6-7-19(15,16)13-10-8-9(3)11(18-10)12(14)17-5-2/h8,13H,4-7H2,1-3H3
InChIKeyXNGIXHZXOHTNFP-UHFFFAOYSA-N
XLogP2.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(butylsulfonylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-(butylsulfonylamino)-3-methylthiophene-2-carboxylate (CID 43406406) is ethyl 5-(butylsulfonylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(butylsulfonylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(butylsulfonylamino)-3-methylthiophene-2-carboxylate is CCCCS(=O)(=O)Nc1cc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 5-(butylsulfonylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is XNGIXHZXOHTNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-4-6-7-19(15,16)13-10-8-9(3)11(18-10)12(14)17-5-2/h8,13H,4-7H2,1-3H3.
What are the key properties of ethyl 5-(butylsulfonylamino)-3-methylthiophene-2-carboxylate?
ethyl 5-(butylsulfonylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(butylsulfonylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 43406406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).