ethyl 4-carbamoyl-2-methyl-5-[[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]amino]furan-3-carboxylate

C21H20N4O5S — CID 46305051

IUPACethyl 4-carbamoyl-2-methyl-5-[[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]amino]furan-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CSc2cc(-c3ccccc3)ncn2)c1C(N)=O
InChIInChI=1S/C21H20N4O5S/c1-3-29-21(28)17-12(2)30-20(18(17)19(22)27)25-15(26)10-31-16-9-14(23-11-24-16)13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3,(H2,22,27)(H,25,26)
InChIKeyRNDPYHIWQIRSOK-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.05
Rot. Bonds8

About ethyl 4-carbamoyl-2-methyl-5-[[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]amino]furan-3-carboxylate

ethyl 4-carbamoyl-2-methyl-5-[[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]amino]furan-3-carboxylate (PubChem CID 46305051) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is ethyl 4-carbamoyl-2-methyl-5-[[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]amino]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-carbamoyl-2-methyl-5-[[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]amino]furan-3-carboxylate
PubChem CID46305051
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Nameethyl 4-carbamoyl-2-methyl-5-[[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]amino]furan-3-carboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CSc2cc(-c3ccccc3)ncn2)c1C(N)=O
InChIInChI=1S/C21H20N4O5S/c1-3-29-21(28)17-12(2)30-20(18(17)19(22)27)25-15(26)10-31-16-9-14(23-11-24-16)13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3,(H2,22,27)(H,25,26)
InChIKeyRNDPYHIWQIRSOK-UHFFFAOYSA-N
XLogP3.05
TPSA137.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-carbamoyl-2-methyl-5-[[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]amino]furan-3-carboxylate with MolForge

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Related Compounds

ethyl 4-carbamoyl-2-methyl-5-[(2-phenoxyacetyl)amino]furan-3-carboxylate
CID 108733676
ethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-carbamoyl-2-methylfuran-3-carboxylate
CID 9006387
N-carbamoyl-2-(6-phenylpyrimidin-4-yl)sulfanylacetamide
CID 16876410
diethyl 2-methyl-5-[3-(6-methylpyrimidin-4-yl)sulfanylpropanoylamino]furan-3,4-dicarboxylate
CID 46304842
ethyl 4-carbamoyl-5-[[2-(2-cyclopropylquinazolin-4-yl)sulfanylacetyl]amino]-2-methylfuran-3-carboxylate
CID 24579313
ethyl 4-carbamoyl-2-methyl-5-[(5-oxo-5-phenylpentanoyl)amino]furan-3-carboxylate
CID 108733760
ethyl 4-carbamoyl-2-methyl-5-[[2-(2-methylbenzoyl)oxyacetyl]amino]furan-3-carboxylate
CID 9202543
ethyl 4-carbamoyl-5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate
CID 24592243
ethyl 4-carbamoyl-5-[[2-(2,6-difluorobenzoyl)oxyacetyl]amino]-2-methylfuran-3-carboxylate
CID 9203357
diethyl 2-(3,3-diphenylpropanoylamino)-5-methylfuran-3,4-dicarboxylate
CID 108739525
ethyl 4-carbamoyl-5-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate
CID 8552683
ethyl 4-carbamoyl-2-methyl-5-[(6-methylpyrimidin-4-yl)amino]furan-3-carboxylate
CID 108774168

Frequently Asked Questions

What is the IUPAC name of ethyl 4-carbamoyl-2-methyl-5-[[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]amino]furan-3-carboxylate?
The IUPAC name of ethyl 4-carbamoyl-2-methyl-5-[[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]amino]furan-3-carboxylate (CID 46305051) is ethyl 4-carbamoyl-2-methyl-5-[[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]amino]furan-3-carboxylate.
What is the SMILES notation for ethyl 4-carbamoyl-2-methyl-5-[[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]amino]furan-3-carboxylate?
The canonical SMILES for ethyl 4-carbamoyl-2-methyl-5-[[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]amino]furan-3-carboxylate is CCOC(=O)c1c(C)oc(NC(=O)CSc2cc(-c3ccccc3)ncn2)c1C(N)=O.
What is the InChIKey of ethyl 4-carbamoyl-2-methyl-5-[[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]amino]furan-3-carboxylate?
The InChIKey is RNDPYHIWQIRSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-3-29-21(28)17-12(2)30-20(18(17)19(22)27)25-15(26)10-31-16-9-14(23-11-24-16)13-7-5-4-6-8-13/h4-9,11H,3,10H2,1-2H3,(H2,22,27)(H,25,26).
What are the key properties of ethyl 4-carbamoyl-2-methyl-5-[[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]amino]furan-3-carboxylate?
ethyl 4-carbamoyl-2-methyl-5-[[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]amino]furan-3-carboxylate has a molecular weight of 440.48 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-carbamoyl-2-methyl-5-[[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]amino]furan-3-carboxylate is sourced from PubChem (CID 46305051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).