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

C14H21NO3S — CID 43403931

IUPACethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate
SMILESCCCCCC(=O)Nc1cc(C)c(C(=O)OCC)s1
InChIInChI=1S/C14H21NO3S/c1-4-6-7-8-11(16)15-12-9-10(3)13(19-12)14(17)18-5-2/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyAOEDZHVNLUWAIK-UHFFFAOYSA-N
MW283.39 g/mol
LogP3.75
Rot. Bonds7

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

ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate (PubChem CID 43403931) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate
PubChem CID43403931
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Nameethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate
SMILESCCCCCC(=O)Nc1cc(C)c(C(=O)OCC)s1
InChIInChI=1S/C14H21NO3S/c1-4-6-7-8-11(16)15-12-9-10(3)13(19-12)14(17)18-5-2/h9H,4-8H2,1-3H3,(H,15,16)
InChIKeyAOEDZHVNLUWAIK-UHFFFAOYSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-(octanoylamino)thiophene-2-carboxylic acid
CID 43125189
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
ethyl 5-[(2-ethoxyacetyl)amino]-3-methylthiophene-2-carboxylate
CID 43422858
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 3-methyl-5-(3,3,3-trifluoropropanoylamino)thiophene-2-carboxylate
CID 43423510
ethyl 5-[4-(4-methoxyphenyl)sulfonylbutanoylamino]-3-methylthiophene-2-carboxylate
CID 41273808
ethyl 3-methyl-5-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-2-carboxylate
CID 78794807
ethyl 5-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 24569681
ethyl 5-[4-(4-acetyl-2-methoxyphenoxy)butanoylamino]-3-methylthiophene-2-carboxylate
CID 55755833
ethyl 5-[[2-(6-acetamidohexanoyloxy)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 55999064
ethyl 3-methyl-5-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]thiophene-2-carboxylate
CID 55755769
ethyl 3-methyl-5-[3-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2-carboxylate
CID 87044525

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate (CID 43403931) is ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate is CCCCCC(=O)Nc1cc(C)c(C(=O)OCC)s1.
What is the InChIKey of ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is AOEDZHVNLUWAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-4-6-7-8-11(16)15-12-9-10(3)13(19-12)14(17)18-5-2/h9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate?
ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 283.39 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 43403931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).