[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate

C21H23N3O6S — CID 24579443

IUPAC[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C21H23N3O6S/c1-6-28-21(27)18-14(15-8-7-11(2)30-15)10-31-19(18)22-16(25)9-29-20(26)17-12(3)23-24(5)13(17)4/h7-8,10H,6,9H2,1-5H3,(H,22,25)
InChIKeyNKHSOYISQFEPFL-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.64
Rot. Bonds7

About [2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate

[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate (PubChem CID 24579443) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is [2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate
PubChem CID24579443
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C21H23N3O6S/c1-6-28-21(27)18-14(15-8-7-11(2)30-15)10-31-19(18)22-16(25)9-29-20(26)17-12(3)23-24(5)13(17)4/h7-8,10H,6,9H2,1-5H3,(H,22,25)
InChIKeyNKHSOYISQFEPFL-UHFFFAOYSA-N
XLogP3.64
TPSA112.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2625956
ethyl 2-[[2-[4-(hydroxymethyl)benzoyl]oxyacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 2537881
ethyl 2-[[2-[4-(carbamoylamino)benzoyl]oxyacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 2092276
ethyl 2-[[2-[(1S,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 29183353
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] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4855192
ethyl 2-[[2-(2-acetamido-3-methylbenzoyl)oxyacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 24602052
ethyl 4-(5-methylfuran-2-yl)-2-[[2-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 24600406
[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 40854227
ethyl 2-[[2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 24631083
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
[2-[(3-ethoxycarbonyl-4-thiophen-2-ylthiophen-2-yl)amino]-2-oxoethyl] 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 55470446

Frequently Asked Questions

What is the IUPAC name of [2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate?
The IUPAC name of [2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate (CID 24579443) is [2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate is CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=O)COC(=O)c1c(C)nn(C)c1C.
What is the InChIKey of [2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate?
The InChIKey is NKHSOYISQFEPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-6-28-21(27)18-14(15-8-7-11(2)30-15)10-31-19(18)22-16(25)9-29-20(26)17-12(3)23-24(5)13(17)4/h7-8,10H,6,9H2,1-5H3,(H,22,25).
What are the key properties of [2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate?
[2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate has a molecular weight of 445.50 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-ethoxycarbonyl-4-(5-methylfuran-2-yl)thiophen-2-yl]amino]-2-oxoethyl] 1,3,5-trimethylpyrazole-4-carboxylate is sourced from PubChem (CID 24579443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).