ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-3-carboxylate

C20H19N3O5S — CID 2086114

IUPACethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ncnc3ccccc23)sc(C(C)=O)c1C
InChIInChI=1S/C20H19N3O5S/c1-4-27-20(26)16-11(2)17(12(3)24)29-19(16)23-15(25)9-28-18-13-7-5-6-8-14(13)21-10-22-18/h5-8,10H,4,9H2,1-3H3,(H,23,25)
InChIKeyZTPWNSMHBFBEPG-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.40
Rot. Bonds7

About ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-3-carboxylate

ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-3-carboxylate (PubChem CID 2086114) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-3-carboxylate
PubChem CID2086114
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Nameethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ncnc3ccccc23)sc(C(C)=O)c1C
InChIInChI=1S/C20H19N3O5S/c1-4-27-20(26)16-11(2)17(12(3)24)29-19(16)23-15(25)9-28-18-13-7-5-6-8-14(13)21-10-22-18/h5-8,10H,4,9H2,1-3H3,(H,23,25)
InChIKeyZTPWNSMHBFBEPG-UHFFFAOYSA-N
XLogP3.40
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

diethyl 3-methyl-5-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 2383327
ethyl 5-acetyl-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1112443
ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 4863579
ethyl 5-acetyl-2-[[2-(2-hydroxy-3-methylbenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2578099
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-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
CID 4611689
ethyl 5-acetyl-2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1115298
4-O-ethyl 2-O-methyl 3-methyl-5-[(2-phenoxyacetyl)amino]thiophene-2,4-dicarboxylate
CID 1326259
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
ethyl 5-acetyl-4-methyl-2-[[2-(4-methylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2506323
ethyl 5-acetyl-4-methyl-2-[[2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2491110
ethyl 4-methyl-2-[(2-phenoxyacetyl)amino]-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17061992

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-3-carboxylate (CID 2086114) is ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2ncnc3ccccc23)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-3-carboxylate?
The InChIKey is ZTPWNSMHBFBEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-4-27-20(26)16-11(2)17(12(3)24)29-19(16)23-15(25)9-28-18-13-7-5-6-8-14(13)21-10-22-18/h5-8,10H,4,9H2,1-3H3,(H,23,25).
What are the key properties of ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-3-carboxylate?
ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-3-carboxylate has a molecular weight of 413.46 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-4-methyl-2-[(2-quinazolin-4-yloxyacetyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 2086114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).