(6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C22H22N3O5S+ — CID 67911886

IUPAC(6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESN#CCc1ccc[n+](Cc2ccc(OC3SC4[C@@H](CCO)C(=O)N4C3C(=O)O)cc2)c1
InChIInChI=1S/C22H21N3O5S/c23-9-7-14-2-1-10-24(12-14)13-15-3-5-16(6-4-15)30-22-18(21(28)29)25-19(27)17(8-11-26)20(25)31-22/h1-6,10,12,17-18,20,22,26H,7-8,11,13H2/p+1/t17-,18?,20?,22?/m0/s1
InChIKeyDBUKAZGEJWGGKH-LMVYJXDASA-O
MW440.50 g/mol
LogP1.16
Rot. Bonds8

About (6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 67911886) has the molecular formula C22H22N3O5S+ and a molecular weight of 440.50 g/mol. Its IUPAC name is (6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID67911886
Molecular FormulaC22H22N3O5S+
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name(6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESN#CCc1ccc[n+](Cc2ccc(OC3SC4[C@@H](CCO)C(=O)N4C3C(=O)O)cc2)c1
InChIInChI=1S/C22H21N3O5S/c23-9-7-14-2-1-10-24(12-14)13-15-3-5-16(6-4-15)30-22-18(21(28)29)25-19(27)17(8-11-26)20(25)31-22/h1-6,10,12,17-18,20,22,26H,7-8,11,13H2/p+1/t17-,18?,20?,22?/m0/s1
InChIKeyDBUKAZGEJWGGKH-LMVYJXDASA-O
XLogP1.16
TPSA114.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 67911886) is (6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is N#CCc1ccc[n+](Cc2ccc(OC3SC4[C@@H](CCO)C(=O)N4C3C(=O)O)cc2)c1.
What is the InChIKey of (6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is DBUKAZGEJWGGKH-LMVYJXDASA-O. The full InChI is InChI=1S/C22H21N3O5S/c23-9-7-14-2-1-10-24(12-14)13-15-3-5-16(6-4-15)30-22-18(21(28)29)25-19(27)17(8-11-26)20(25)31-22/h1-6,10,12,17-18,20,22,26H,7-8,11,13H2/p+1/t17-,18?,20?,22?/m0/s1.
What are the key properties of (6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 440.50 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-(2-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 67911886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).