ethyl 2-[(2-quinazolin-4-ylsulfanylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate

C21H17N3O3S3 — CID 3415841

IUPACethyl 2-[(2-quinazolin-4-ylsulfanylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1ncnc2ccccc12
InChIInChI=1S/C21H17N3O3S3/c1-2-27-21(26)18-14(16-8-5-9-28-16)10-29-20(18)24-17(25)11-30-19-13-6-3-4-7-15(13)22-12-23-19/h3-10,12H,2,11H2,1H3,(H,24,25)
InChIKeyCOXZFPFYYHXLOV-UHFFFAOYSA-N
MW455.59 g/mol
LogP5.33
Rot. Bonds7

About ethyl 2-[(2-quinazolin-4-ylsulfanylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate

ethyl 2-[(2-quinazolin-4-ylsulfanylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate (PubChem CID 3415841) has the molecular formula C21H17N3O3S3 and a molecular weight of 455.59 g/mol. Its IUPAC name is ethyl 2-[(2-quinazolin-4-ylsulfanylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-quinazolin-4-ylsulfanylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
PubChem CID3415841
Molecular FormulaC21H17N3O3S3
Molecular Weight455.59 g/mol
Exact Mass455.04
IUPAC Nameethyl 2-[(2-quinazolin-4-ylsulfanylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1ncnc2ccccc12
InChIInChI=1S/C21H17N3O3S3/c1-2-27-21(26)18-14(16-8-5-9-28-16)10-29-20(18)24-17(25)11-30-19-13-6-3-4-7-15(13)22-12-23-19/h3-10,12H,2,11H2,1H3,(H,24,25)
InChIKeyCOXZFPFYYHXLOV-UHFFFAOYSA-N
XLogP5.33
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.59
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 2513706
ethyl 2-[[2-(2-ethoxyphenoxy)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 167902497
methyl 2-[[3-oxo-4-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylbutanoyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 23907824
ethyl 2-[[2-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 55996516
ethyl 2-(4-aminobutanoylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 82034031
ethyl 4-thiophen-2-yl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 895440
ethyl 2-(1,3-thiazole-4-carbonylamino)-4-thiophen-2-ylthiophene-3-carboxylate
CID 84560643
ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 8717649
ethyl 2-[[2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3551091
ethyl 2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 135927443
ethyl 2-[[2-(2-pyrimidin-5-ylacetyl)oxyacetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 166213461
ethyl 2-[[2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4-thiophen-2-ylthiophene-3-carboxylate
CID 3494568

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-quinazolin-4-ylsulfanylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-quinazolin-4-ylsulfanylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate (CID 3415841) is ethyl 2-[(2-quinazolin-4-ylsulfanylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-quinazolin-4-ylsulfanylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-quinazolin-4-ylsulfanylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CSc1ncnc2ccccc12.
What is the InChIKey of ethyl 2-[(2-quinazolin-4-ylsulfanylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate?
The InChIKey is COXZFPFYYHXLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S3/c1-2-27-21(26)18-14(16-8-5-9-28-16)10-29-20(18)24-17(25)11-30-19-13-6-3-4-7-15(13)22-12-23-19/h3-10,12H,2,11H2,1H3,(H,24,25).
What are the key properties of ethyl 2-[(2-quinazolin-4-ylsulfanylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate?
ethyl 2-[(2-quinazolin-4-ylsulfanylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate has a molecular weight of 455.59 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-quinazolin-4-ylsulfanylacetyl)amino]-4-thiophen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 3415841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).