[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate

C20H23N3O5S — CID 46679163

IUPAC[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)c2ccco2)sc1C(=O)OC(C)C(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C20H23N3O5S/c1-11(2)20(5,10-21)23-17(24)13(4)28-19(26)16-12(3)9-15(29-16)22-18(25)14-7-6-8-27-14/h6-9,11,13H,1-5H3,(H,22,25)(H,23,24)
InChIKeyPQKYZLFBYMREBG-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.50
Rot. Bonds7

About [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate

[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate (PubChem CID 46679163) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
PubChem CID46679163
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)c2ccco2)sc1C(=O)OC(C)C(=O)NC(C)(C#N)C(C)C
InChIInChI=1S/C20H23N3O5S/c1-11(2)20(5,10-21)23-17(24)13(4)28-19(26)16-12(3)9-15(29-16)22-18(25)14-7-6-8-27-14/h6-9,11,13H,1-5H3,(H,22,25)(H,23,24)
InChIKeyPQKYZLFBYMREBG-UHFFFAOYSA-N
XLogP3.50
TPSA121.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-methylfuran-2-carboxylate
CID 18128445
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 46679403
(2-amino-2-oxo-1-phenylethyl) 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 55495739
N-[5-[(1-amino-2-methylpropan-2-yl)carbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
CID 119522920
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 55490857
N-[4-[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide
CID 86913773
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634694
N-[5-[[4-(cyanomethyl)phenyl]carbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
CID 35708139
[2-oxo-2-(prop-2-enylamino)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 17404648
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624963
N-[4-methyl-5-(3-propan-2-yloxypropylcarbamoyl)thiophen-2-yl]furan-2-carboxamide
CID 55488982
N-[5-[(2,3-dimethylphenyl)carbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
CID 29284081

Frequently Asked Questions

What is the IUPAC name of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate (CID 46679163) is [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate is Cc1cc(NC(=O)c2ccco2)sc1C(=O)OC(C)C(=O)NC(C)(C#N)C(C)C.
What is the InChIKey of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is PQKYZLFBYMREBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-11(2)20(5,10-21)23-17(24)13(4)28-19(26)16-12(3)9-15(29-16)22-18(25)14-7-6-8-27-14/h6-9,11,13H,1-5H3,(H,22,25)(H,23,24).
What are the key properties of [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 417.49 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 46679163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).