ethyl 4-(furan-2-yl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]thiophene-3-carboxylate

C20H16N4O5S — CID 39902793

IUPACethyl 4-(furan-2-yl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccco2)csc1NC(=O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C20H16N4O5S/c1-2-28-20(27)17-13(15-8-5-9-29-15)11-30-18(17)21-16(25)10-24-19(26)12-6-3-4-7-14(12)22-23-24/h3-9,11H,2,10H2,1H3,(H,21,25)
InChIKeyDEXHWOINNXFTMS-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.93
Rot. Bonds6

About ethyl 4-(furan-2-yl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 4-(furan-2-yl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 39902793) has the molecular formula C20H16N4O5S and a molecular weight of 424.44 g/mol. Its IUPAC name is ethyl 4-(furan-2-yl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(furan-2-yl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID39902793
Molecular FormulaC20H16N4O5S
Molecular Weight424.44 g/mol
Exact Mass424.08
IUPAC Nameethyl 4-(furan-2-yl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccco2)csc1NC(=O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C20H16N4O5S/c1-2-28-20(27)17-13(15-8-5-9-29-15)11-30-18(17)21-16(25)10-24-19(26)12-6-3-4-7-14(12)22-23-24/h3-9,11H,2,10H2,1H3,(H,21,25)
InChIKeyDEXHWOINNXFTMS-UHFFFAOYSA-N
XLogP2.93
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-(furan-2-yl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(furan-2-yl)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 7499713
ethyl 4-(furan-2-yl)-2-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoylamino]thiophene-3-carboxylate
CID 55550625
ethyl 4-(furan-2-yl)-2-[[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetyl]amino]thiophene-3-carboxylate
CID 135891163
[2-[[3-ethoxycarbonyl-4-(furan-2-yl)thiophen-2-yl]amino]-2-oxoethyl] pyridine-2-carboxylate
CID 7477607
ethyl 4-(furan-2-yl)-2-[[2-[3-(4-oxo-3H-quinazolin-2-yl)propanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 135519700
ethyl 2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate
CID 2488755
[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 2468808
ethyl 4-(furan-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 5150893
ethyl 2-[[2-(2-chlorophenoxy)acetyl]amino]-4-(furan-2-yl)thiophene-3-carboxylate
CID 3430221
ethyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7698554
ethyl 4-(furan-2-yl)-2-[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 7778424
ethyl 4-(furan-2-yl)-2-[[2-(3-pyrrolidin-1-ylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 78899551

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(furan-2-yl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(furan-2-yl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]thiophene-3-carboxylate (CID 39902793) is ethyl 4-(furan-2-yl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(furan-2-yl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(furan-2-yl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccco2)csc1NC(=O)Cn1nnc2ccccc2c1=O.
What is the InChIKey of ethyl 4-(furan-2-yl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is DEXHWOINNXFTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5S/c1-2-28-20(27)17-13(15-8-5-9-29-15)11-30-18(17)21-16(25)10-24-19(26)12-6-3-4-7-14(12)22-23-24/h3-9,11H,2,10H2,1H3,(H,21,25).
What are the key properties of ethyl 4-(furan-2-yl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4-(furan-2-yl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 424.44 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(furan-2-yl)-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 39902793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).