ethyl 2-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate

C15H22BrNO3S — CID 103601669

IUPACethyl 2-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCCBr)sc(C)c1CC
InChIInChI=1S/C15H22BrNO3S/c1-4-11-10(3)21-14(13(11)15(19)20-5-2)17-12(18)8-6-7-9-16/h4-9H2,1-3H3,(H,17,18)
InChIKeyYMMZCSSPASJTOF-UHFFFAOYSA-N
MW376.32 g/mol
LogP4.30
Rot. Bonds8

About ethyl 2-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate

ethyl 2-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 103601669) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is ethyl 2-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID103601669
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC Nameethyl 2-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCCBr)sc(C)c1CC
InChIInChI=1S/C15H22BrNO3S/c1-4-11-10(3)21-14(13(11)15(19)20-5-2)17-12(18)8-6-7-9-16/h4-9H2,1-3H3,(H,17,18)
InChIKeyYMMZCSSPASJTOF-UHFFFAOYSA-N
XLogP4.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 54.30
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 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 60651187
ethyl 2-(3-aminopropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119264652
ethyl 2-(4-benzamidobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 55362819
propan-2-yl 4-ethyl-2-[[5-[(4-ethyl-5-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)amino]-5-oxopentanoyl]amino]-5-methylthiophene-3-carboxylate
CID 5144166
propan-2-yl 4-ethyl-2-(hexanoylamino)-5-methylthiophene-3-carboxylate
CID 4549408
ethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119677230
ethyl 2-(5-bromopentanoylamino)-5-ethylthiophene-3-carboxylate
CID 107907877
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162
ethyl 2-(6-aminohexanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61259644
1-[3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482999
ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 55542519
ethyl 2-(2-chloropropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 43132157

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate (CID 103601669) is ethyl 2-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCCCBr)sc(C)c1CC.
What is the InChIKey of ethyl 2-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is YMMZCSSPASJTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-4-11-10(3)21-14(13(11)15(19)20-5-2)17-12(18)8-6-7-9-16/h4-9H2,1-3H3,(H,17,18).
What are the key properties of ethyl 2-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 376.32 g/mol, XLogP of 4.30, 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)-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 103601669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).