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

C12H16BrNO3S — CID 63617193

IUPACethyl 2-(2-bromobutanoylamino)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)C(Br)CC
InChIInChI=1S/C12H16BrNO3S/c1-4-9(13)10(15)14-11-8(6-7(3)18-11)12(16)17-5-2/h6,9H,4-5H2,1-3H3,(H,14,15)
InChIKeyWERFDOWSWVYXLA-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.35
Rot. Bonds5

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

ethyl 2-(2-bromobutanoylamino)-5-methylthiophene-3-carboxylate (PubChem CID 63617193) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is ethyl 2-(2-bromobutanoylamino)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-bromobutanoylamino)-5-methylthiophene-3-carboxylate
PubChem CID63617193
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Nameethyl 2-(2-bromobutanoylamino)-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)C(Br)CC
InChIInChI=1S/C12H16BrNO3S/c1-4-9(13)10(15)14-11-8(6-7(3)18-11)12(16)17-5-2/h6,9H,4-5H2,1-3H3,(H,14,15)
InChIKeyWERFDOWSWVYXLA-UHFFFAOYSA-N
XLogP3.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-5-methylthiophene-3-carboxylate
CID 63618206
ethyl 2-[(2,4-diamino-4-oxobutanoyl)amino]-5-methylthiophene-3-carboxylate
CID 63616688
ethyl 2-[(2-aminoacetyl)amino]-5-methylthiophene-3-carboxylate
CID 63619076
ethyl 2-[(4-bromobenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 1038105
ethyl 2-[(2-amino-2-methylpropanoyl)amino]-5-methylthiophene-3-carboxylate
CID 63618036
ethyl 2-[(5-bromothiophene-3-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 60793261
ethyl 5-methyl-2-(propylcarbamoylamino)thiophene-3-carboxylate
CID 63616856
4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 831651
ethyl 2-[(1-aminocyclopropanecarbonyl)amino]-5-methylthiophene-3-carboxylate
CID 65457704
ethyl 2-[(5-chlorofuran-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 60794401
ethyl 5-ethyl-2-(2-methylbutanoylamino)thiophene-3-carboxylate
CID 43409835
ethyl 5-ethyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 43404037

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromobutanoylamino)-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2-bromobutanoylamino)-5-methylthiophene-3-carboxylate (CID 63617193) is ethyl 2-(2-bromobutanoylamino)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-bromobutanoylamino)-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2-bromobutanoylamino)-5-methylthiophene-3-carboxylate is CCOC(=O)c1cc(C)sc1NC(=O)C(Br)CC.
What is the InChIKey of ethyl 2-(2-bromobutanoylamino)-5-methylthiophene-3-carboxylate?
The InChIKey is WERFDOWSWVYXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-4-9(13)10(15)14-11-8(6-7(3)18-11)12(16)17-5-2/h6,9H,4-5H2,1-3H3,(H,14,15).
What are the key properties of ethyl 2-(2-bromobutanoylamino)-5-methylthiophene-3-carboxylate?
ethyl 2-(2-bromobutanoylamino)-5-methylthiophene-3-carboxylate has a molecular weight of 334.24 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromobutanoylamino)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 63617193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).