2-[[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile

C13H17N3O3S — CID 164633733

IUPAC2-[[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile
SMILESCO[C@H]1CS(=O)(=O)C[C@@H]1Nc1nc(C)cc(C)c1C#N
InChIInChI=1S/C13H17N3O3S/c1-8-4-9(2)15-13(10(8)5-14)16-11-6-20(17,18)7-12(11)19-3/h4,11-12H,6-7H2,1-3H3,(H,15,16)/t11-,12-/m0/s1
InChIKeyBAQJGJUPYGPYAS-RYUDHWBXSA-N
MW295.36 g/mol
LogP0.79
Rot. Bonds3

About 2-[[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile

2-[[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 164633733) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID164633733
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile
SMILESCO[C@H]1CS(=O)(=O)C[C@@H]1Nc1nc(C)cc(C)c1C#N
InChIInChI=1S/C13H17N3O3S/c1-8-4-9(2)15-13(10(8)5-14)16-11-6-20(17,18)7-12(11)19-3/h4,11-12H,6-7H2,1-3H3,(H,15,16)/t11-,12-/m0/s1
InChIKeyBAQJGJUPYGPYAS-RYUDHWBXSA-N
XLogP0.79
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile (CID 164633733) is 2-[[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile is CO[C@H]1CS(=O)(=O)C[C@@H]1Nc1nc(C)cc(C)c1C#N.
What is the InChIKey of 2-[[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is BAQJGJUPYGPYAS-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-8-4-9(2)15-13(10(8)5-14)16-11-6-20(17,18)7-12(11)19-3/h4,11-12H,6-7H2,1-3H3,(H,15,16)/t11-,12-/m0/s1.
What are the key properties of 2-[[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile?
2-[[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 295.36 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4R)-4-methoxy-1,1-dioxothiolan-3-yl]amino]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 164633733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).