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

C13H18ClNO3S — CID 43132157

IUPACethyl 2-(2-chloropropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Cl)sc(C)c1CC
InChIInChI=1S/C13H18ClNO3S/c1-5-9-8(4)19-12(15-11(16)7(3)14)10(9)13(17)18-6-2/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyBOVADVZNQLONPJ-UHFFFAOYSA-N
MW303.81 g/mol
LogP3.36
Rot. Bonds5

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

ethyl 2-(2-chloropropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 43132157) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is ethyl 2-(2-chloropropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-chloropropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID43132157
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Nameethyl 2-(2-chloropropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)Cl)sc(C)c1CC
InChIInChI=1S/C13H18ClNO3S/c1-5-9-8(4)19-12(15-11(16)7(3)14)10(9)13(17)18-6-2/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyBOVADVZNQLONPJ-UHFFFAOYSA-N
XLogP3.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 53.36
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-(3-aminobutanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119677230
ethyl 2-[(2-bromoacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 60651187
ethyl 2-[(2,6-dichlorobenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 3442189
ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 4248539
ethyl 2-(3-aminopropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate;hydrochloride
CID 119264652
ethyl 2-(5-bromopentanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 103601669
ethyl 4-ethyl-5-methyl-2-[[4-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxylate
CID 4220295
ethyl 2-[(6-chloropyridine-3-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 52895368
ethyl 4-ethyl-5-methyl-2-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 7557987
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
(2S,3R)-3-[(3-ethoxycarbonyl-4-ethyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 27521789
methyl 4-ethyl-2-(2-ethylhexanoylamino)-5-methylthiophene-3-carboxylate
CID 4190040

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloropropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2-chloropropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate (CID 43132157) is ethyl 2-(2-chloropropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-chloropropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2-chloropropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Cl)sc(C)c1CC.
What is the InChIKey of ethyl 2-(2-chloropropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is BOVADVZNQLONPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-5-9-8(4)19-12(15-11(16)7(3)14)10(9)13(17)18-6-2/h7H,5-6H2,1-4H3,(H,15,16).
What are the key properties of ethyl 2-(2-chloropropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate?
ethyl 2-(2-chloropropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 303.81 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloropropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 43132157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).