diethyl 2-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]furan-3,4-dicarboxylate

C15H19N5O6S — CID 4847449

IUPACdiethyl 2-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CSc2nnnn2C)c1C(=O)OCC
InChIInChI=1S/C15H19N5O6S/c1-5-24-13(22)10-8(3)26-12(11(10)14(23)25-6-2)16-9(21)7-27-15-17-18-19-20(15)4/h5-7H2,1-4H3,(H,16,21)
InChIKeyKPBZLXPGJAAKCF-UHFFFAOYSA-N
MW397.41 g/mol
LogP1.20
Rot. Bonds8

About diethyl 2-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]furan-3,4-dicarboxylate

diethyl 2-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]furan-3,4-dicarboxylate (PubChem CID 4847449) has the molecular formula C15H19N5O6S and a molecular weight of 397.41 g/mol. Its IUPAC name is diethyl 2-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]furan-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]furan-3,4-dicarboxylate
PubChem CID4847449
Molecular FormulaC15H19N5O6S
Molecular Weight397.41 g/mol
Exact Mass397.11
IUPAC Namediethyl 2-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]furan-3,4-dicarboxylate
SMILESCCOC(=O)c1c(C)oc(NC(=O)CSc2nnnn2C)c1C(=O)OCC
InChIInChI=1S/C15H19N5O6S/c1-5-24-13(22)10-8(3)26-12(11(10)14(23)25-6-2)16-9(21)7-27-15-17-18-19-20(15)4/h5-7H2,1-4H3,(H,16,21)
InChIKeyKPBZLXPGJAAKCF-UHFFFAOYSA-N
XLogP1.20
TPSA138.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.41
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

ethyl 5-acetyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630189
ethyl 4-carbamoyl-5-[[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate
CID 24592243
diethyl 2-[[2-(3-amino-5-ethylsulfanyl-1,2,4-triazol-4-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate
CID 46305637
ethyl 5-ethyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2646789
diethyl 2-acetamido-5-methylfuran-3,4-dicarboxylate
CID 108739453
ethyl 3-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 24569652
ethyl 5-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-4-carbamoyl-2-methylfuran-3-carboxylate
CID 9006387
ethyl 4-acetyl-2-[[2-(4-tert-butylphenyl)sulfanylacetyl]amino]-5-methylfuran-3-carboxylate
CID 8600996
diethyl 2-[(2-cyanoacetyl)amino]-5-methylfuran-3,4-dicarboxylate
CID 108762117
diethyl 2-[2-[3-amino-5-(2-methoxy-2-oxoethyl)sulfanyl-1,2,4-triazol-4-yl]propanoylamino]-5-methylfuran-3,4-dicarboxylate
CID 46306449
ethyl 4-carbamoyl-2-methyl-5-[[2-(6-phenylpyrimidin-4-yl)sulfanylacetyl]amino]furan-3-carboxylate
CID 46305051
ethyl 4-carbamoyl-5-[[2-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-2-methylfuran-3-carboxylate
CID 24669932

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]furan-3,4-dicarboxylate?
The IUPAC name of diethyl 2-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]furan-3,4-dicarboxylate (CID 4847449) is diethyl 2-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]furan-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]furan-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]furan-3,4-dicarboxylate is CCOC(=O)c1c(C)oc(NC(=O)CSc2nnnn2C)c1C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]furan-3,4-dicarboxylate?
The InChIKey is KPBZLXPGJAAKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O6S/c1-5-24-13(22)10-8(3)26-12(11(10)14(23)25-6-2)16-9(21)7-27-15-17-18-19-20(15)4/h5-7H2,1-4H3,(H,16,21).
What are the key properties of diethyl 2-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]furan-3,4-dicarboxylate?
diethyl 2-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]furan-3,4-dicarboxylate has a molecular weight of 397.41 g/mol, XLogP of 1.20, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-5-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]furan-3,4-dicarboxylate is sourced from PubChem (CID 4847449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).