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

C18H17N3O2S — CID 70577663

IUPAC(2S,5S,6S)-6-[hydroxy(quinolin-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)c3cnc4ccccc4c3)C(=O)N2[C@H]1C#N
InChIInChI=1S/C18H17N3O2S/c1-18(2)13(8-19)21-16(23)14(17(21)24-18)15(22)11-7-10-5-3-4-6-12(10)20-9-11/h3-7,9,13-15,17,22H,1-2H3/t13-,14-,15?,17-/m0/s1
InChIKeyXFEPOEDQKSGIFA-QERPGXGDSA-N
MW339.42 g/mol
LogP2.47
Rot. Bonds2

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

(2S,5S,6S)-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile (PubChem CID 70577663) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is (2S,5S,6S)-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile.

Molecular Properties

Compound Name(2S,5S,6S)-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
PubChem CID70577663
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name(2S,5S,6S)-6-[hydroxy(quinolin-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)c3cnc4ccccc4c3)C(=O)N2[C@H]1C#N
InChIInChI=1S/C18H17N3O2S/c1-18(2)13(8-19)21-16(23)14(17(21)24-18)15(22)11-7-10-5-3-4-6-12(10)20-9-11/h3-7,9,13-15,17,22H,1-2H3/t13-,14-,15?,17-/m0/s1
InChIKeyXFEPOEDQKSGIFA-QERPGXGDSA-N
XLogP2.47
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,6S)-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The IUPAC name of (2S,5S,6S)-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile (CID 70577663) is (2S,5S,6S)-6-[hydroxy(quinolin-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,5S,6S)-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The canonical SMILES for (2S,5S,6S)-6-[hydroxy(quinolin-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)c3cnc4ccccc4c3)C(=O)N2[C@H]1C#N.
What is the InChIKey of (2S,5S,6S)-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The InChIKey is XFEPOEDQKSGIFA-QERPGXGDSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-18(2)13(8-19)21-16(23)14(17(21)24-18)15(22)11-7-10-5-3-4-6-12(10)20-9-11/h3-7,9,13-15,17,22H,1-2H3/t13-,14-,15?,17-/m0/s1.
What are the key properties of (2S,5S,6S)-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
(2S,5S,6S)-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile has a molecular weight of 339.42 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,6S)-6-[hydroxy(quinolin-3-yl)methyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile is sourced from PubChem (CID 70577663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).