ethyl 2-[[2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate

C21H20N4O4S2 — CID 24631083

IUPACethyl 2-[[2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nc(C)nc(C)c1C#N
InChIInChI=1S/C21H20N4O4S2/c1-5-28-21(27)18-15(16-7-6-11(2)29-16)9-30-20(18)25-17(26)10-31-19-14(8-22)12(3)23-13(4)24-19/h6-7,9H,5,10H2,1-4H3,(H,25,26)
InChIKeyDFITYSUPXSOGSD-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.50
Rot. Bonds7

About ethyl 2-[[2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate

ethyl 2-[[2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate (PubChem CID 24631083) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is ethyl 2-[[2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
PubChem CID24631083
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Nameethyl 2-[[2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nc(C)nc(C)c1C#N
InChIInChI=1S/C21H20N4O4S2/c1-5-28-21(27)18-15(16-7-6-11(2)29-16)9-30-20(18)25-17(26)10-31-19-14(8-22)12(3)23-13(4)24-19/h6-7,9H,5,10H2,1-4H3,(H,25,26)
InChIKeyDFITYSUPXSOGSD-UHFFFAOYSA-N
XLogP4.50
TPSA118.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(5-methylfuran-2-yl)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2507705
[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate
CID 24579443
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-cyanothiophen-2-yl)acetamide
CID 24631051
[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2625956
ethyl 2-[[2-[(1S,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 29183353
ethyl 2-[[2-[4-(hydroxymethyl)benzoyl]oxyacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 2537881
ethyl 2-[[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 4876967
ethyl 2-[[2-[4-(carbamoylamino)benzoyl]oxyacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 2092276
ethyl 2-[[2-(3-cyano-6-methylquinolin-2-yl)sulfanylacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 3167301
ethyl 4-(furan-2-yl)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 7499713
[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4855192
ethyl 4-(5-methylfuran-2-yl)-2-[[2-(3-oxopiperazin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 2657075

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate (CID 24631083) is ethyl 2-[[2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)CSc1nc(C)nc(C)c1C#N.
What is the InChIKey of ethyl 2-[[2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
The InChIKey is DFITYSUPXSOGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-5-28-21(27)18-15(16-7-6-11(2)29-16)9-30-20(18)25-17(26)10-31-19-14(8-22)12(3)23-13(4)24-19/h6-7,9H,5,10H2,1-4H3,(H,25,26).
What are the key properties of ethyl 2-[[2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
ethyl 2-[[2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 24631083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).