(6R)-7-amino-8-oxo-3-(pyrazin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C12H14N4O3S2 — CID 70587018

IUPAC(6R)-7-amino-8-oxo-3-(pyrazin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNC1C(=O)N2CC(CSc3cnccn3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C12H14N4O3S2/c13-8-9(17)16-4-12(11(18)19,6-21-10(8)16)5-20-7-3-14-1-2-15-7/h1-3,8,10H,4-6,13H2,(H,18,19)/t8?,10-,12?/m1/s1
InChIKeyKYDVYEPCBNMRHD-KRBLXSNTSA-N
MW326.40 g/mol
LogP-0.12
Rot. Bonds4

About (6R)-7-amino-8-oxo-3-(pyrazin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-amino-8-oxo-3-(pyrazin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70587018) has the molecular formula C12H14N4O3S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (6R)-7-amino-8-oxo-3-(pyrazin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-8-oxo-3-(pyrazin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70587018
Molecular FormulaC12H14N4O3S2
Molecular Weight326.40 g/mol
Exact Mass326.05
IUPAC Name(6R)-7-amino-8-oxo-3-(pyrazin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNC1C(=O)N2CC(CSc3cnccn3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C12H14N4O3S2/c13-8-9(17)16-4-12(11(18)19,6-21-10(8)16)5-20-7-3-14-1-2-15-7/h1-3,8,10H,4-6,13H2,(H,18,19)/t8?,10-,12?/m1/s1
InChIKeyKYDVYEPCBNMRHD-KRBLXSNTSA-N
XLogP-0.12
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-8-oxo-3-(pyrazin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-amino-8-oxo-3-(pyrazin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70587018) is (6R)-7-amino-8-oxo-3-(pyrazin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-8-oxo-3-(pyrazin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-amino-8-oxo-3-(pyrazin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NC1C(=O)N2CC(CSc3cnccn3)(C(=O)O)CS[C@H]12.
What is the InChIKey of (6R)-7-amino-8-oxo-3-(pyrazin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is KYDVYEPCBNMRHD-KRBLXSNTSA-N. The full InChI is InChI=1S/C12H14N4O3S2/c13-8-9(17)16-4-12(11(18)19,6-21-10(8)16)5-20-7-3-14-1-2-15-7/h1-3,8,10H,4-6,13H2,(H,18,19)/t8?,10-,12?/m1/s1.
What are the key properties of (6R)-7-amino-8-oxo-3-(pyrazin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-amino-8-oxo-3-(pyrazin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of -0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-8-oxo-3-(pyrazin-2-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70587018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).