(2S,5R,6R)-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile

C14H15N3O2S — CID 12810790

IUPAC(2S,5R,6R)-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
SMILESCC1(C)S[C@@H]2[C@H](C(O)c3cccnc3)C(=O)N2[C@H]1C#N
InChIInChI=1S/C14H15N3O2S/c1-14(2)9(6-15)17-12(19)10(13(17)20-14)11(18)8-4-3-5-16-7-8/h3-5,7,9-11,13,18H,1-2H3/t9-,10+,11?,13+/m0/s1
InChIKeyQYGDVYPKGRGTRQ-NMYCGZNZSA-N
MW289.36 g/mol
LogP1.32
Rot. Bonds2

About (2S,5R,6R)-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile

(2S,5R,6R)-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile (PubChem CID 12810790) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is (2S,5R,6R)-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R,6R)-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
PubChem CID12810790
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name(2S,5R,6R)-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
SMILESCC1(C)S[C@@H]2[C@H](C(O)c3cccnc3)C(=O)N2[C@H]1C#N
InChIInChI=1S/C14H15N3O2S/c1-14(2)9(6-15)17-12(19)10(13(17)20-14)11(18)8-4-3-5-16-7-8/h3-5,7,9-11,13,18H,1-2H3/t9-,10+,11?,13+/m0/s1
InChIKeyQYGDVYPKGRGTRQ-NMYCGZNZSA-N
XLogP1.32
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The IUPAC name of (2S,5R,6R)-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile (CID 12810790) is (2S,5R,6R)-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile.
What is the SMILES notation for (2S,5R,6R)-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The canonical SMILES for (2S,5R,6R)-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile is CC1(C)S[C@@H]2[C@H](C(O)c3cccnc3)C(=O)N2[C@H]1C#N.
What is the InChIKey of (2S,5R,6R)-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The InChIKey is QYGDVYPKGRGTRQ-NMYCGZNZSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-14(2)9(6-15)17-12(19)10(13(17)20-14)11(18)8-4-3-5-16-7-8/h3-5,7,9-11,13,18H,1-2H3/t9-,10+,11?,13+/m0/s1.
What are the key properties of (2S,5R,6R)-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
(2S,5R,6R)-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile has a molecular weight of 289.36 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[hydroxy(pyridin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile is sourced from PubChem (CID 12810790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).