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

C14H14IN3O2S — CID 20559398

IUPAC6-[hydroxy(pyridin-3-yl)methyl]-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
SMILESCC1(C)SC2N(C(=O)C2(I)C(O)c2cccnc2)C1C#N
InChIInChI=1S/C14H14IN3O2S/c1-13(2)9(6-16)18-11(20)14(15,12(18)21-13)10(19)8-4-3-5-17-7-8/h3-5,7,9-10,12,19H,1-2H3
InChIKeyGTEKKTSYBFQCKC-UHFFFAOYSA-N
MW415.26 g/mol
LogP1.87
Rot. Bonds2

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

6-[hydroxy(pyridin-3-yl)methyl]-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile (PubChem CID 20559398) has the molecular formula C14H14IN3O2S and a molecular weight of 415.26 g/mol. Its IUPAC name is 6-[hydroxy(pyridin-3-yl)methyl]-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile.

Molecular Properties

Compound Name6-[hydroxy(pyridin-3-yl)methyl]-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
PubChem CID20559398
Molecular FormulaC14H14IN3O2S
Molecular Weight415.26 g/mol
Exact Mass414.99
IUPAC Name6-[hydroxy(pyridin-3-yl)methyl]-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
SMILESCC1(C)SC2N(C(=O)C2(I)C(O)c2cccnc2)C1C#N
InChIInChI=1S/C14H14IN3O2S/c1-13(2)9(6-16)18-11(20)14(15,12(18)21-13)10(19)8-4-3-5-17-7-8/h3-5,7,9-10,12,19H,1-2H3
InChIKeyGTEKKTSYBFQCKC-UHFFFAOYSA-N
XLogP1.87
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy(pyridin-3-yl)methyl]-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The IUPAC name of 6-[hydroxy(pyridin-3-yl)methyl]-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile (CID 20559398) is 6-[hydroxy(pyridin-3-yl)methyl]-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile.
What is the SMILES notation for 6-[hydroxy(pyridin-3-yl)methyl]-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The canonical SMILES for 6-[hydroxy(pyridin-3-yl)methyl]-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile is CC1(C)SC2N(C(=O)C2(I)C(O)c2cccnc2)C1C#N.
What is the InChIKey of 6-[hydroxy(pyridin-3-yl)methyl]-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The InChIKey is GTEKKTSYBFQCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3O2S/c1-13(2)9(6-16)18-11(20)14(15,12(18)21-13)10(19)8-4-3-5-17-7-8/h3-5,7,9-10,12,19H,1-2H3.
What are the key properties of 6-[hydroxy(pyridin-3-yl)methyl]-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
6-[hydroxy(pyridin-3-yl)methyl]-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile has a molecular weight of 415.26 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy(pyridin-3-yl)methyl]-6-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile is sourced from PubChem (CID 20559398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).