ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate

C12H16BrNO3S — CID 60651187

IUPACethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CBr)sc(C)c1CC
InChIInChI=1S/C12H16BrNO3S/c1-4-8-7(3)18-11(14-9(15)6-13)10(8)12(16)17-5-2/h4-6H2,1-3H3,(H,14,15)
InChIKeyXNNWMIUNSQYDDG-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.13
Rot. Bonds5

About ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate

ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 60651187) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID60651187
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Nameethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CBr)sc(C)c1CC
InChIInChI=1S/C12H16BrNO3S/c1-4-8-7(3)18-11(14-9(15)6-13)10(8)12(16)17-5-2/h4-6H2,1-3H3,(H,14,15)
InChIKeyXNNWMIUNSQYDDG-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
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-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 103601669
ethyl 2-(3-aminopropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119264652
ethyl 2-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119677230
ethyl 2-(2-chloropropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 43132157
ethyl 4-ethyl-5-methyl-2-[[2-(5-methylthiophene-2-carbonyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 3999257
ethyl 4-ethyl-5-methyl-2-[(2-phenylmethoxyacetyl)amino]thiophene-3-carboxylate
CID 55360356
ethyl 2-[[2-[2-(cyclohexanecarbonylamino)acetyl]oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 3319911
ethyl 4-ethyl-2-[[2-[4-(hydroxymethyl)benzoyl]oxyacetyl]amino]-5-methylthiophene-3-carboxylate
CID 2538034
ethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 7703410
ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 2373846
methyl 3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropanoate
CID 28638080
ethyl 2-[[2-(4-cyclopropylpiperazin-1-yl)acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 86854578

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 60651187) is ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CBr)sc(C)c1CC.
What is the InChIKey of ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is XNNWMIUNSQYDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-4-8-7(3)18-11(14-9(15)6-13)10(8)12(16)17-5-2/h4-6H2,1-3H3,(H,14,15).
What are the key properties of ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 334.24 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 60651187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).