(3S,6R)-5-oxo-6-(sulfanylmethyl)-4-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3-carboxylic acid

C17H23NO3S — CID 10519819

IUPAC(3S,6R)-5-oxo-6-(sulfanylmethyl)-4-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3-carboxylic acid
SMILESO=C1N[C@H](C(=O)O)Cc2ccccc2CCCCC[C@H]1CS
InChIInChI=1S/C17H23NO3S/c19-16-14(11-22)9-3-1-2-6-12-7-4-5-8-13(12)10-15(18-16)17(20)21/h4-5,7-8,14-15,22H,1-3,6,9-11H2,(H,18,19)(H,20,21)/t14-,15-/m0/s1
InChIKeySEWLVLMEAAFQQO-GJZGRUSLSA-N
MW321.44 g/mol
LogP2.46
Rot. Bonds2

About (3S,6R)-5-oxo-6-(sulfanylmethyl)-4-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3-carboxylic acid

(3S,6R)-5-oxo-6-(sulfanylmethyl)-4-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3-carboxylic acid (PubChem CID 10519819) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is (3S,6R)-5-oxo-6-(sulfanylmethyl)-4-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6R)-5-oxo-6-(sulfanylmethyl)-4-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3-carboxylic acid
PubChem CID10519819
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name(3S,6R)-5-oxo-6-(sulfanylmethyl)-4-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3-carboxylic acid
SMILESO=C1N[C@H](C(=O)O)Cc2ccccc2CCCCC[C@H]1CS
InChIInChI=1S/C17H23NO3S/c19-16-14(11-22)9-3-1-2-6-12-7-4-5-8-13(12)10-15(18-16)17(20)21/h4-5,7-8,14-15,22H,1-3,6,9-11H2,(H,18,19)(H,20,21)/t14-,15-/m0/s1
InChIKeySEWLVLMEAAFQQO-GJZGRUSLSA-N
XLogP2.46
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S,6R)-5-oxo-6-(sulfanylmethyl)-4-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-5-oxo-6-(sulfanylmethyl)-4-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3-carboxylic acid?
The IUPAC name of (3S,6R)-5-oxo-6-(sulfanylmethyl)-4-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3-carboxylic acid (CID 10519819) is (3S,6R)-5-oxo-6-(sulfanylmethyl)-4-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3-carboxylic acid.
What is the SMILES notation for (3S,6R)-5-oxo-6-(sulfanylmethyl)-4-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3-carboxylic acid?
The canonical SMILES for (3S,6R)-5-oxo-6-(sulfanylmethyl)-4-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3-carboxylic acid is O=C1N[C@H](C(=O)O)Cc2ccccc2CCCCC[C@H]1CS.
What is the InChIKey of (3S,6R)-5-oxo-6-(sulfanylmethyl)-4-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3-carboxylic acid?
The InChIKey is SEWLVLMEAAFQQO-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23NO3S/c19-16-14(11-22)9-3-1-2-6-12-7-4-5-8-13(12)10-15(18-16)17(20)21/h4-5,7-8,14-15,22H,1-3,6,9-11H2,(H,18,19)(H,20,21)/t14-,15-/m0/s1.
What are the key properties of (3S,6R)-5-oxo-6-(sulfanylmethyl)-4-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3-carboxylic acid?
(3S,6R)-5-oxo-6-(sulfanylmethyl)-4-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3-carboxylic acid has a molecular weight of 321.44 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-5-oxo-6-(sulfanylmethyl)-4-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3-carboxylic acid is sourced from PubChem (CID 10519819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).