ethyl 4-acetyl-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-5-methylfuran-3-carboxylate

C22H27NO5S — CID 8600996

IUPACethyl 4-acetyl-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ccc(C(C)(C)C)cc2)oc(C)c1C(C)=O
InChIInChI=1S/C22H27NO5S/c1-7-27-21(26)19-18(13(2)24)14(3)28-20(19)23-17(25)12-29-16-10-8-15(9-11-16)22(4,5)6/h8-11H,7,12H2,1-6H3,(H,23,25)
InChIKeyIHQPNHMHYXVNLN-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.00
Rot. Bonds7

About ethyl 4-acetyl-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-5-methylfuran-3-carboxylate

ethyl 4-acetyl-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-5-methylfuran-3-carboxylate (PubChem CID 8600996) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is ethyl 4-acetyl-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-5-methylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-5-methylfuran-3-carboxylate
PubChem CID8600996
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Nameethyl 4-acetyl-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-5-methylfuran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ccc(C(C)(C)C)cc2)oc(C)c1C(C)=O
InChIInChI=1S/C22H27NO5S/c1-7-27-21(26)19-18(13(2)24)14(3)28-20(19)23-17(25)12-29-16-10-8-15(9-11-16)22(4,5)6/h8-11H,7,12H2,1-6H3,(H,23,25)
InChIKeyIHQPNHMHYXVNLN-UHFFFAOYSA-N
XLogP5.00
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-acetyl-2-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate
CID 8800536
diethyl 2-[4-(4-tert-butylphenoxy)butanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 108762202
ethyl 4-acetyl-2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-5-methylfuran-3-carboxylate
CID 4809351
ethyl 4-acetyl-2-[(2-benzamidoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763529
ethyl 4-acetyl-5-methyl-2-[[2-(2-methyl-2-phenylpropanoyl)oxyacetyl]amino]furan-3-carboxylate
CID 8641258
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
ethyl 4-acetyl-2-[(2-cyanoacetyl)amino]-5-methylfuran-3-carboxylate
CID 108763526
ethyl 4-acetyl-5-methyl-2-[[2-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]oxyacetyl]amino]furan-3-carboxylate
CID 43030387
ethyl 4-acetyl-5-methyl-2-[3-(4-methylphenoxy)propanoylamino]furan-3-carboxylate
CID 108802798
ethyl 4-acetyl-2-[[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetyl]amino]-5-methylfuran-3-carboxylate
CID 8599199
diethyl 2-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]furan-3,4-dicarboxylate
CID 4847449
ethyl 4-acetyl-2-[4-(4-methoxyphenoxy)butanoylamino]-5-methylfuran-3-carboxylate
CID 108763637

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-5-methylfuran-3-carboxylate?
The IUPAC name of ethyl 4-acetyl-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-5-methylfuran-3-carboxylate (CID 8600996) is ethyl 4-acetyl-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-5-methylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-5-methylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-acetyl-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-5-methylfuran-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2ccc(C(C)(C)C)cc2)oc(C)c1C(C)=O.
What is the InChIKey of ethyl 4-acetyl-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-5-methylfuran-3-carboxylate?
The InChIKey is IHQPNHMHYXVNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-7-27-21(26)19-18(13(2)24)14(3)28-20(19)23-17(25)12-29-16-10-8-15(9-11-16)22(4,5)6/h8-11H,7,12H2,1-6H3,(H,23,25).
What are the key properties of ethyl 4-acetyl-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-5-methylfuran-3-carboxylate?
ethyl 4-acetyl-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-5-methylfuran-3-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-5-methylfuran-3-carboxylate is sourced from PubChem (CID 8600996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).