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

C11H13N7O3S2 — CID 88746022

IUPAC(6R)-7-amino-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESN#CCC(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(N)C(=O)N2C1
InChIInChI=1S/C11H13N7O3S2/c12-2-1-5(23-10-14-16-17-15-10)11(9(20)21)3-18-7(19)6(13)8(18)22-4-11/h5-6,8H,1,3-4,13H2,(H,20,21)(H,14,15,16,17)/t5?,6?,8-,11?/m1/s1
InChIKeyQIVFYMHKVJEXCW-ZSFHKPKXSA-N
MW355.41 g/mol
LogP-1.11
Rot. Bonds5

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

(6R)-7-amino-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88746022) has the molecular formula C11H13N7O3S2 and a molecular weight of 355.41 g/mol. Its IUPAC name is (6R)-7-amino-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-amino-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88746022
Molecular FormulaC11H13N7O3S2
Molecular Weight355.41 g/mol
Exact Mass355.05
IUPAC Name(6R)-7-amino-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESN#CCC(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(N)C(=O)N2C1
InChIInChI=1S/C11H13N7O3S2/c12-2-1-5(23-10-14-16-17-15-10)11(9(20)21)3-18-7(19)6(13)8(18)22-4-11/h5-6,8H,1,3-4,13H2,(H,20,21)(H,14,15,16,17)/t5?,6?,8-,11?/m1/s1
InChIKeyQIVFYMHKVJEXCW-ZSFHKPKXSA-N
XLogP-1.11
TPSA161.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-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-amino-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88746022) is (6R)-7-amino-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-amino-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-amino-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is N#CCC(Sc1nn[nH]n1)C1(C(=O)O)CS[C@@H]2C(N)C(=O)N2C1.
What is the InChIKey of (6R)-7-amino-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 QIVFYMHKVJEXCW-ZSFHKPKXSA-N. The full InChI is InChI=1S/C11H13N7O3S2/c12-2-1-5(23-10-14-16-17-15-10)11(9(20)21)3-18-7(19)6(13)8(18)22-4-11/h5-6,8H,1,3-4,13H2,(H,20,21)(H,14,15,16,17)/t5?,6?,8-,11?/m1/s1.
What are the key properties of (6R)-7-amino-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-amino-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 355.41 g/mol, XLogP of -1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-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 88746022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).