ethyl 5-[(2-chloroacetyl)amino]-4-(2-chlorobenzoyl)thiophene-2-carboxylate

C16H13Cl2NO4S — CID 19085208

IUPACethyl 5-[(2-chloroacetyl)amino]-4-(2-chlorobenzoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccccc2Cl)c(NC(=O)CCl)s1
InChIInChI=1S/C16H13Cl2NO4S/c1-2-23-16(22)12-7-10(15(24-12)19-13(20)8-17)14(21)9-5-3-4-6-11(9)18/h3-7H,2,8H2,1H3,(H,19,20)
InChIKeyQQEQTTKOPLKPSR-UHFFFAOYSA-N
MW386.26 g/mol
LogP3.99
Rot. Bonds6

About ethyl 5-[(2-chloroacetyl)amino]-4-(2-chlorobenzoyl)thiophene-2-carboxylate

ethyl 5-[(2-chloroacetyl)amino]-4-(2-chlorobenzoyl)thiophene-2-carboxylate (PubChem CID 19085208) has the molecular formula C16H13Cl2NO4S and a molecular weight of 386.26 g/mol. Its IUPAC name is ethyl 5-[(2-chloroacetyl)amino]-4-(2-chlorobenzoyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chloroacetyl)amino]-4-(2-chlorobenzoyl)thiophene-2-carboxylate
PubChem CID19085208
Molecular FormulaC16H13Cl2NO4S
Molecular Weight386.26 g/mol
Exact Mass384.99
IUPAC Nameethyl 5-[(2-chloroacetyl)amino]-4-(2-chlorobenzoyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccccc2Cl)c(NC(=O)CCl)s1
InChIInChI=1S/C16H13Cl2NO4S/c1-2-23-16(22)12-7-10(15(24-12)19-13(20)8-17)14(21)9-5-3-4-6-11(9)18/h3-7H,2,8H2,1H3,(H,19,20)
InChIKeyQQEQTTKOPLKPSR-UHFFFAOYSA-N
XLogP3.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-benzoyl-5-[(2-chloroacetyl)amino]thiophene-2-carboxylate
CID 16640241
ethyl 2-[[2-(2-chlorobenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7476981
2-chloro-N-[3-chloro-4-(2-chlorobenzoyl)phenyl]acetamide
CID 20507585
ethyl 3-tert-butyl-2-[(2-chloroacetyl)amino]benzoate
CID 18630131
ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2777457
ethyl 2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 2807643
ethyl 2-[(2-chloroacetyl)amino]-1,3-thiazole-5-carboxylate
CID 83306355
ethyl 2-[(2-chloroacetyl)amino]-5-[(3-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 3116107
ethyl 2-[2-(2-chlorophenyl)-2-oxoacetyl]benzoate
CID 102105830
ethyl 5-amino-2-(2-chlorobenzoyl)-1,3-thiazole-4-carboxylate
CID 69145203
ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate
CID 170842399
diethyl 5-[[2-(2-chlorophenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 994795

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chloroacetyl)amino]-4-(2-chlorobenzoyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(2-chloroacetyl)amino]-4-(2-chlorobenzoyl)thiophene-2-carboxylate (CID 19085208) is ethyl 5-[(2-chloroacetyl)amino]-4-(2-chlorobenzoyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chloroacetyl)amino]-4-(2-chlorobenzoyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(2-chloroacetyl)amino]-4-(2-chlorobenzoyl)thiophene-2-carboxylate is CCOC(=O)c1cc(C(=O)c2ccccc2Cl)c(NC(=O)CCl)s1.
What is the InChIKey of ethyl 5-[(2-chloroacetyl)amino]-4-(2-chlorobenzoyl)thiophene-2-carboxylate?
The InChIKey is QQEQTTKOPLKPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO4S/c1-2-23-16(22)12-7-10(15(24-12)19-13(20)8-17)14(21)9-5-3-4-6-11(9)18/h3-7H,2,8H2,1H3,(H,19,20).
What are the key properties of ethyl 5-[(2-chloroacetyl)amino]-4-(2-chlorobenzoyl)thiophene-2-carboxylate?
ethyl 5-[(2-chloroacetyl)amino]-4-(2-chlorobenzoyl)thiophene-2-carboxylate has a molecular weight of 386.26 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chloroacetyl)amino]-4-(2-chlorobenzoyl)thiophene-2-carboxylate is sourced from PubChem (CID 19085208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).