ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate

C12H14ClNO3S — CID 2432665

IUPACethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)CCl
InChIInChI=1S/C12H14ClNO3S/c1-2-17-12(16)10-8(7-3-4-7)6-18-11(10)14-9(15)5-13/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyDYKJEQXBCHPIBJ-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.98
Rot. Bonds5

About ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate

ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate (PubChem CID 2432665) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
PubChem CID2432665
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Nameethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)CCl
InChIInChI=1S/C12H14ClNO3S/c1-2-17-12(16)10-8(7-3-4-7)6-18-11(10)14-9(15)5-13/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyDYKJEQXBCHPIBJ-UHFFFAOYSA-N
XLogP2.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-cyclopropyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 8901519
ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate
CID 103601671
ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate
CID 78908249
ethyl 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 8895695
ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2777457
ethyl 4-cyclopropyl-2-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 8019991
ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate
CID 114014241
ethyl 2-[(2-amino-2-methylbutanoyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 79792134
ethyl 2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-4-cyclopropylthiophene-3-carboxylate
CID 18274324
ethyl 2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 79011924
ethyl 4-cyclopropyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 51535452
3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897050

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate (CID 2432665) is ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate is CCOC(=O)c1c(C2CC2)csc1NC(=O)CCl.
What is the InChIKey of ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate?
The InChIKey is DYKJEQXBCHPIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-2-17-12(16)10-8(7-3-4-7)6-18-11(10)14-9(15)5-13/h6-7H,2-5H2,1H3,(H,14,15).
What are the key properties of ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate?
ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate has a molecular weight of 287.77 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate is sourced from PubChem (CID 2432665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).