(6R)-7-acetamido-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C13H15N7O4S2 — CID 88757113

IUPAC(6R)-7-acetamido-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(=O)NC1C(=O)N2CC(C(=O)O)(C(CC#N)Sc3nn[nH]n3)CS[C@H]12
InChIInChI=1S/C13H15N7O4S2/c1-6(21)15-8-9(22)20-4-13(11(23)24,5-25-10(8)20)7(2-3-14)26-12-16-18-19-17-12/h7-8,10H,2,4-5H2,1H3,(H,15,21)(H,23,24)(H,16,17,18,19)/t7?,8?,10-,13?/m1/s1
InChIKeyJREXCJQJVIWKAX-UUZPLNBFSA-N
MW397.44 g/mol
LogP-0.94
Rot. Bonds6

About (6R)-7-acetamido-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-acetamido-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88757113) has the molecular formula C13H15N7O4S2 and a molecular weight of 397.44 g/mol. Its IUPAC name is (6R)-7-acetamido-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-acetamido-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88757113
Molecular FormulaC13H15N7O4S2
Molecular Weight397.44 g/mol
Exact Mass397.06
IUPAC Name(6R)-7-acetamido-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(=O)NC1C(=O)N2CC(C(=O)O)(C(CC#N)Sc3nn[nH]n3)CS[C@H]12
InChIInChI=1S/C13H15N7O4S2/c1-6(21)15-8-9(22)20-4-13(11(23)24,5-25-10(8)20)7(2-3-14)26-12-16-18-19-17-12/h7-8,10H,2,4-5H2,1H3,(H,15,21)(H,23,24)(H,16,17,18,19)/t7?,8?,10-,13?/m1/s1
InChIKeyJREXCJQJVIWKAX-UUZPLNBFSA-N
XLogP-0.94
TPSA164.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (6R)-7-acetamido-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-acetamido-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-acetamido-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88757113) is (6R)-7-acetamido-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-acetamido-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-acetamido-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(=O)NC1C(=O)N2CC(C(=O)O)(C(CC#N)Sc3nn[nH]n3)CS[C@H]12.
What is the InChIKey of (6R)-7-acetamido-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is JREXCJQJVIWKAX-UUZPLNBFSA-N. The full InChI is InChI=1S/C13H15N7O4S2/c1-6(21)15-8-9(22)20-4-13(11(23)24,5-25-10(8)20)7(2-3-14)26-12-16-18-19-17-12/h7-8,10H,2,4-5H2,1H3,(H,15,21)(H,23,24)(H,16,17,18,19)/t7?,8?,10-,13?/m1/s1.
What are the key properties of (6R)-7-acetamido-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-acetamido-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 397.44 g/mol, XLogP of -0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-acetamido-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88757113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).