(6S,7S)-7-methoxy-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H20N2O4S — CID 70598761

IUPAC(6S,7S)-7-methoxy-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCCN[C@]1(OC)C(=O)N2C(C(=O)O)=CCS[C@H]21
InChIInChI=1S/C13H20N2O4S/c1-3-4-5-7-14-13(19-2)11(18)15-9(10(16)17)6-8-20-12(13)15/h6,12,14H,3-5,7-8H2,1-2H3,(H,16,17)/t12-,13-/m0/s1
InChIKeyFQOSXQGAHIRLSV-STQMWFEESA-N
MW300.38 g/mol
LogP0.99
Rot. Bonds7

About (6S,7S)-7-methoxy-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7S)-7-methoxy-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70598761) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is (6S,7S)-7-methoxy-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7S)-7-methoxy-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70598761
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name(6S,7S)-7-methoxy-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCCN[C@]1(OC)C(=O)N2C(C(=O)O)=CCS[C@H]21
InChIInChI=1S/C13H20N2O4S/c1-3-4-5-7-14-13(19-2)11(18)15-9(10(16)17)6-8-20-12(13)15/h6,12,14H,3-5,7-8H2,1-2H3,(H,16,17)/t12-,13-/m0/s1
InChIKeyFQOSXQGAHIRLSV-STQMWFEESA-N
XLogP0.99
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-7-methoxy-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7S)-7-methoxy-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70598761) is (6S,7S)-7-methoxy-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7S)-7-methoxy-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7S)-7-methoxy-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCCN[C@]1(OC)C(=O)N2C(C(=O)O)=CCS[C@H]21.
What is the InChIKey of (6S,7S)-7-methoxy-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is FQOSXQGAHIRLSV-STQMWFEESA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-4-5-7-14-13(19-2)11(18)15-9(10(16)17)6-8-20-12(13)15/h6,12,14H,3-5,7-8H2,1-2H3,(H,16,17)/t12-,13-/m0/s1.
What are the key properties of (6S,7S)-7-methoxy-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7S)-7-methoxy-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 300.38 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-7-methoxy-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70598761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).