(6S)-6-(2-hydroxyethyl)-3-[2-(4-methylsulfanylpyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H21N2O4S2+ — CID 57105880

IUPAC(6S)-6-(2-hydroxyethyl)-3-[2-(4-methylsulfanylpyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCSc1cc[n+](CCSC2=C(C(=O)O)N3C(=O)[C@@H](CCO)C3C2)cc1
InChIInChI=1S/C17H20N2O4S2/c1-24-11-2-5-18(6-3-11)7-9-25-14-10-13-12(4-8-20)16(21)19(13)15(14)17(22)23/h2-3,5-6,12-13,20H,4,7-10H2,1H3/p+1/t12-,13?/m0/s1
InChIKeyLUTQWEUBTHYFLA-UEWDXFNNSA-O
MW381.50 g/mol
LogP1.34
Rot. Bonds8

About (6S)-6-(2-hydroxyethyl)-3-[2-(4-methylsulfanylpyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(6S)-6-(2-hydroxyethyl)-3-[2-(4-methylsulfanylpyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 57105880) has the molecular formula C17H21N2O4S2+ and a molecular weight of 381.50 g/mol. Its IUPAC name is (6S)-6-(2-hydroxyethyl)-3-[2-(4-methylsulfanylpyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-6-(2-hydroxyethyl)-3-[2-(4-methylsulfanylpyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID57105880
Molecular FormulaC17H21N2O4S2+
Molecular Weight381.50 g/mol
Exact Mass381.09
IUPAC Name(6S)-6-(2-hydroxyethyl)-3-[2-(4-methylsulfanylpyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCSc1cc[n+](CCSC2=C(C(=O)O)N3C(=O)[C@@H](CCO)C3C2)cc1
InChIInChI=1S/C17H20N2O4S2/c1-24-11-2-5-18(6-3-11)7-9-25-14-10-13-12(4-8-20)16(21)19(13)15(14)17(22)23/h2-3,5-6,12-13,20H,4,7-10H2,1H3/p+1/t12-,13?/m0/s1
InChIKeyLUTQWEUBTHYFLA-UEWDXFNNSA-O
XLogP1.34
TPSA81.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-6-(2-hydroxyethyl)-3-[2-(4-methylsulfanylpyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-hydroxyethyl)-3-[2-(4-methylsulfanylpyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-6-(2-hydroxyethyl)-3-[2-(4-methylsulfanylpyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 57105880) is (6S)-6-(2-hydroxyethyl)-3-[2-(4-methylsulfanylpyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-6-(2-hydroxyethyl)-3-[2-(4-methylsulfanylpyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-6-(2-hydroxyethyl)-3-[2-(4-methylsulfanylpyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CSc1cc[n+](CCSC2=C(C(=O)O)N3C(=O)[C@@H](CCO)C3C2)cc1.
What is the InChIKey of (6S)-6-(2-hydroxyethyl)-3-[2-(4-methylsulfanylpyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is LUTQWEUBTHYFLA-UEWDXFNNSA-O. The full InChI is InChI=1S/C17H20N2O4S2/c1-24-11-2-5-18(6-3-11)7-9-25-14-10-13-12(4-8-20)16(21)19(13)15(14)17(22)23/h2-3,5-6,12-13,20H,4,7-10H2,1H3/p+1/t12-,13?/m0/s1.
What are the key properties of (6S)-6-(2-hydroxyethyl)-3-[2-(4-methylsulfanylpyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(6S)-6-(2-hydroxyethyl)-3-[2-(4-methylsulfanylpyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 381.50 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-hydroxyethyl)-3-[2-(4-methylsulfanylpyridin-1-ium-1-yl)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 57105880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).