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

C14H20BrNO3S — CID 107907877

IUPACethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CCCCBr
InChIInChI=1S/C14H20BrNO3S/c1-3-10-9-11(14(18)19-4-2)13(20-10)16-12(17)7-5-6-8-15/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyIEDZWIJLPJPQOJ-UHFFFAOYSA-N
MW362.29 g/mol
LogP3.99
Rot. Bonds8

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

ethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate (PubChem CID 107907877) has the molecular formula C14H20BrNO3S and a molecular weight of 362.29 g/mol. Its IUPAC name is ethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate
PubChem CID107907877
Molecular FormulaC14H20BrNO3S
Molecular Weight362.29 g/mol
Exact Mass361.03
IUPAC Nameethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1NC(=O)CCCCBr
InChIInChI=1S/C14H20BrNO3S/c1-3-10-9-11(14(18)19-4-2)13(20-10)16-12(17)7-5-6-8-15/h9H,3-8H2,1-2H3,(H,16,17)
InChIKeyIEDZWIJLPJPQOJ-UHFFFAOYSA-N
XLogP3.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-ethyl-2-[3-(ethylamino)propanoylamino]thiophene-3-carboxylate
CID 62834986
ethyl 5-ethyl-2-[[2-(methylamino)acetyl]amino]thiophene-3-carboxylate
CID 60648647
ethyl 5-ethyl-2-(3-methylpentanoylamino)thiophene-3-carboxylate
CID 114875722
6-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-6-oxohexanoic acid
CID 63618723
ethyl 2-[3-(4-tert-butylphenyl)propanoylamino]-5-ethylthiophene-3-carboxylate
CID 19221299
ethyl 5-ethyl-2-(ethylcarbamoylamino)thiophene-3-carboxylate
CID 43404906
ethyl 2-[(2-amino-2-ethylbutanoyl)amino]-5-ethylthiophene-3-carboxylate
CID 79812984
ethyl 2-[[2-(4-aminobenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7781080
ethyl 2-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 103601669
ethyl 5-ethyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 964645
ethyl 2-[(2-cyclopentylacetyl)amino]-5-ethylthiophene-3-carboxylate
CID 60629911
ethyl 5-ethyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 43404037

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate (CID 107907877) is ethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1NC(=O)CCCCBr.
What is the InChIKey of ethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate?
The InChIKey is IEDZWIJLPJPQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3S/c1-3-10-9-11(14(18)19-4-2)13(20-10)16-12(17)7-5-6-8-15/h9H,3-8H2,1-2H3,(H,16,17).
What are the key properties of ethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate?
ethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate has a molecular weight of 362.29 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 107907877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).