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

C12H13N7O4S2 — CID 88750418

IUPAC(6R)-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-formamido-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(NC=O)C(=O)N2C1
InChIInChI=1S/C12H13N7O4S2/c13-2-1-6(25-11-15-17-18-16-11)12(10(22)23)3-19-8(21)7(14-5-20)9(19)24-4-12/h5-7,9H,1,3-4H2,(H,14,20)(H,22,23)(H,15,16,17,18)/t6?,7?,9-,12?/m1/s1
InChIKeyCCNKWMPJMAZSJB-UYOLQPBPSA-N
MW383.42 g/mol
LogP-1.33
Rot. Bonds7

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

(6R)-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88750418) has the molecular formula C12H13N7O4S2 and a molecular weight of 383.42 g/mol. Its IUPAC name is (6R)-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID88750418
Molecular FormulaC12H13N7O4S2
Molecular Weight383.42 g/mol
Exact Mass383.05
IUPAC Name(6R)-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-formamido-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(NC=O)C(=O)N2C1
InChIInChI=1S/C12H13N7O4S2/c13-2-1-6(25-11-15-17-18-16-11)12(10(22)23)3-19-8(21)7(14-5-20)9(19)24-4-12/h5-7,9H,1,3-4H2,(H,14,20)(H,22,23)(H,15,16,17,18)/t6?,7?,9-,12?/m1/s1
InChIKeyCCNKWMPJMAZSJB-UYOLQPBPSA-N
XLogP-1.33
TPSA164.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88750418) is (6R)-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-formamido-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(NC=O)C(=O)N2C1.
What is the InChIKey of (6R)-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is CCNKWMPJMAZSJB-UYOLQPBPSA-N. The full InChI is InChI=1S/C12H13N7O4S2/c13-2-1-6(25-11-15-17-18-16-11)12(10(22)23)3-19-8(21)7(14-5-20)9(19)24-4-12/h5-7,9H,1,3-4H2,(H,14,20)(H,22,23)(H,15,16,17,18)/t6?,7?,9-,12?/m1/s1.
What are the key properties of (6R)-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 383.42 g/mol, XLogP of -1.33, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-[2-cyano-1-(2H-tetrazol-5-ylsulfanyl)ethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88750418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).