ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate

C13H16BrNO3S — CID 114014241

IUPACethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)C(C)Br
InChIInChI=1S/C13H16BrNO3S/c1-3-18-13(17)10-9(8-4-5-8)6-19-12(10)15-11(16)7(2)14/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyMOUQQDXTAWPAGQ-UHFFFAOYSA-N
MW346.25 g/mol
LogP3.52
Rot. Bonds5

About ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate

ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate (PubChem CID 114014241) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate
PubChem CID114014241
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Nameethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)C(C)Br
InChIInChI=1S/C13H16BrNO3S/c1-3-18-13(17)10-9(8-4-5-8)6-19-12(10)15-11(16)7(2)14/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKeyMOUQQDXTAWPAGQ-UHFFFAOYSA-N
XLogP3.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 53.52
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

3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897050
ethyl 2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 79011924
ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 2432665
ethyl 4-cyclopropyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 51535452
ethyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 55755588
ethyl 2-[(2-amino-2-methylbutanoyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 79792134
ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate
CID 103601671
ethyl 4-cyclopropyl-2-[(2,6-difluorobenzoyl)amino]thiophene-3-carboxylate
CID 78780003
ethyl 4-cyclopropyl-2-(ethylsulfonylamino)thiophene-3-carboxylate
CID 64593291
ethyl 4-cyclopropyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 8901519
ethyl 4-cyclopropyl-2-[(2-ethoxybenzoyl)amino]thiophene-3-carboxylate
CID 52897079
ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate
CID 78908249

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate (CID 114014241) is ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)C(C)Br.
What is the InChIKey of ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate?
The InChIKey is MOUQQDXTAWPAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-3-18-13(17)10-9(8-4-5-8)6-19-12(10)15-11(16)7(2)14/h6-8H,3-5H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate?
ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate has a molecular weight of 346.25 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate is sourced from PubChem (CID 114014241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).