ethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate

C17H16ClNO5S — CID 4857796

IUPACethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)COC(C)=O
InChIInChI=1S/C17H16ClNO5S/c1-3-23-17(22)16-13(19-15(21)9-24-10(2)20)8-14(25-16)11-4-6-12(18)7-5-11/h4-8H,3,9H2,1-2H3,(H,19,21)
InChIKeyAZPBLDBIVDGLJX-UHFFFAOYSA-N
MW381.84 g/mol
LogP3.75
Rot. Bonds6

About ethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate

ethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate (PubChem CID 4857796) has the molecular formula C17H16ClNO5S and a molecular weight of 381.84 g/mol. Its IUPAC name is ethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate
PubChem CID4857796
Molecular FormulaC17H16ClNO5S
Molecular Weight381.84 g/mol
Exact Mass381.04
IUPAC Nameethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)COC(C)=O
InChIInChI=1S/C17H16ClNO5S/c1-3-23-17(22)16-13(19-15(21)9-24-10(2)20)8-14(25-16)11-4-6-12(18)7-5-11/h4-8H,3,9H2,1-2H3,(H,19,21)
InChIKeyAZPBLDBIVDGLJX-UHFFFAOYSA-N
XLogP3.75
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(4-chlorophenyl)-3-[[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 8896453
ethyl 3-[[2-(5-acetylthiophene-2-carbonyl)oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 46659732
2-O-[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504581
ethyl 5-(4-chlorophenyl)-3-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-2-carboxylate
CID 4855694
ethyl 3-[[2-[(E)-but-2-enoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 7698941
[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16509025
ethyl 3-[[2-[(2S)-2-phenoxypropanoyl]oxyacetyl]amino]-5-phenylthiophene-2-carboxylate
CID 2103912
ethyl 5-(4-chlorophenyl)-3-[(2-nitrocyclopropanecarbonyl)amino]thiophene-2-carboxylate
CID 55773091
ethyl 5-(4-chlorophenyl)-3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 55448099
ethyl 5-(4-chlorophenyl)-3-[[2-(1-oxophthalazin-2-yl)acetyl]amino]thiophene-2-carboxylate
CID 55574727
ethyl 5-phenyl-3-[[2-[2-[(2-phenylacetyl)amino]acetyl]oxyacetyl]amino]thiophene-2-carboxylate
CID 30195276
ethyl 3-acetamido-5-(4-nitrophenyl)thiophene-2-carboxylate
CID 900070

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate (CID 4857796) is ethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate is CCOC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)COC(C)=O.
What is the InChIKey of ethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate?
The InChIKey is AZPBLDBIVDGLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5S/c1-3-23-17(22)16-13(19-15(21)9-24-10(2)20)8-14(25-16)11-4-6-12(18)7-5-11/h4-8H,3,9H2,1-2H3,(H,19,21).
What are the key properties of ethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate?
ethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate has a molecular weight of 381.84 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-acetyloxyacetyl)amino]-5-(4-chlorophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 4857796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).