(6S)-3-ethenyl-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid

C14H20N2O3S — CID 70450787

IUPAC(6S)-3-ethenyl-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid
SMILESC=CC1=CN2C(=O)C(NCCCCC)(C(=O)O)[C@@H]2SC1
InChIInChI=1S/C14H20N2O3S/c1-3-5-6-7-15-14(13(18)19)11(17)16-8-10(4-2)9-20-12(14)16/h4,8,12,15H,2-3,5-7,9H2,1H3,(H,18,19)/t12-,14?/m0/s1
InChIKeyIKHOWSKVSBFZGE-NBFOIZRFSA-N
MW296.39 g/mol
LogP1.57
Rot. Bonds7

About (6S)-3-ethenyl-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid

(6S)-3-ethenyl-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid (PubChem CID 70450787) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (6S)-3-ethenyl-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-ethenyl-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid
PubChem CID70450787
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(6S)-3-ethenyl-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid
SMILESC=CC1=CN2C(=O)C(NCCCCC)(C(=O)O)[C@@H]2SC1
InChIInChI=1S/C14H20N2O3S/c1-3-5-6-7-15-14(13(18)19)11(17)16-8-10(4-2)9-20-12(14)16/h4,8,12,15H,2-3,5-7,9H2,1H3,(H,18,19)/t12-,14?/m0/s1
InChIKeyIKHOWSKVSBFZGE-NBFOIZRFSA-N
XLogP1.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-ethenyl-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid?
The IUPAC name of (6S)-3-ethenyl-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid (CID 70450787) is (6S)-3-ethenyl-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid.
What is the SMILES notation for (6S)-3-ethenyl-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid?
The canonical SMILES for (6S)-3-ethenyl-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid is C=CC1=CN2C(=O)C(NCCCCC)(C(=O)O)[C@@H]2SC1.
What is the InChIKey of (6S)-3-ethenyl-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid?
The InChIKey is IKHOWSKVSBFZGE-NBFOIZRFSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-3-5-6-7-15-14(13(18)19)11(17)16-8-10(4-2)9-20-12(14)16/h4,8,12,15H,2-3,5-7,9H2,1H3,(H,18,19)/t12-,14?/m0/s1.
What are the key properties of (6S)-3-ethenyl-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid?
(6S)-3-ethenyl-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-ethenyl-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-7-carboxylic acid is sourced from PubChem (CID 70450787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).