ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate

C22H21NO4S — CID 4863579

IUPACethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2cccc3ccccc23)sc(C(C)=O)c1C
InChIInChI=1S/C22H21NO4S/c1-4-27-22(26)19-13(2)20(14(3)24)28-21(19)23-18(25)12-16-10-7-9-15-8-5-6-11-17(15)16/h5-11H,4,12H2,1-3H3,(H,23,25)
InChIKeyCADXYLJZTXTVMJ-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.77
Rot. Bonds6

About ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate

ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate (PubChem CID 4863579) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
PubChem CID4863579
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Nameethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cc2cccc3ccccc23)sc(C(C)=O)c1C
InChIInChI=1S/C22H21NO4S/c1-4-27-22(26)19-13(2)20(14(3)24)28-21(19)23-18(25)12-16-10-7-9-15-8-5-6-11-17(15)16/h5-11H,4,12H2,1-3H3,(H,23,25)
InChIKeyCADXYLJZTXTVMJ-UHFFFAOYSA-N
XLogP4.77
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4,5-dimethyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 1019649
diethyl 5-[[2-(2-chlorophenyl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 994795
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
diethyl 3-methyl-5-[(2-naphthalen-2-ylacetyl)amino]thiophene-2,4-dicarboxylate
CID 16849356
ethyl 5-acetyl-2-[[2-(8-ethyl-2-phenylquinazolin-4-yl)sulfanylacetyl]amino]-4-methylthiophene-3-carboxylate
CID 3166174
ethyl 5-acetyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2578099
ethyl 5-acetyl-2-[[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
CID 135604118
ethyl 5-acetyl-4-methyl-2-[[2-[[(1R)-1-phenylethyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 2684431
ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-3-carboxylate
CID 2086114
ethyl 5-acetyl-2-[[2-(5-methoxy-1-benzofuran-3-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 18860822
ethyl 5-acetyl-4-methyl-2-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2491110

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate (CID 4863579) is ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cc2cccc3ccccc23)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate?
The InChIKey is CADXYLJZTXTVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-4-27-22(26)19-13(2)20(14(3)24)28-21(19)23-18(25)12-16-10-7-9-15-8-5-6-11-17(15)16/h5-11H,4,12H2,1-3H3,(H,23,25).
What are the key properties of ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate has a molecular weight of 395.48 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 4863579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).