(3S,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-6-carboxylic acid

C17H23NO3S — CID 10041763

IUPAC(3S,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-6-carboxylic acid
SMILESO=C1N[C@H](C(=O)O)CCCCCc2cccc(c2)C[C@@H]1CS
InChIInChI=1S/C17H23NO3S/c19-16-14(11-22)10-13-7-4-6-12(9-13)5-2-1-3-8-15(18-16)17(20)21/h4,6-7,9,14-15,22H,1-3,5,8,10-11H2,(H,18,19)(H,20,21)/t14-,15+/m1/s1
InChIKeyYSERSWXWBJFHEC-CABCVRRESA-N
MW321.44 g/mol
LogP2.46
Rot. Bonds2

About (3S,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-6-carboxylic acid

(3S,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-6-carboxylic acid (PubChem CID 10041763) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is (3S,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-6-carboxylic acid.

Molecular Properties

Compound Name(3S,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-6-carboxylic acid
PubChem CID10041763
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name(3S,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-6-carboxylic acid
SMILESO=C1N[C@H](C(=O)O)CCCCCc2cccc(c2)C[C@@H]1CS
InChIInChI=1S/C17H23NO3S/c19-16-14(11-22)10-13-7-4-6-12(9-13)5-2-1-3-8-15(18-16)17(20)21/h4,6-7,9,14-15,22H,1-3,5,8,10-11H2,(H,18,19)(H,20,21)/t14-,15+/m1/s1
InChIKeyYSERSWXWBJFHEC-CABCVRRESA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-6-carboxylic acid?
The IUPAC name of (3S,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-6-carboxylic acid (CID 10041763) is (3S,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-6-carboxylic acid.
What is the SMILES notation for (3S,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-6-carboxylic acid?
The canonical SMILES for (3S,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-6-carboxylic acid is O=C1N[C@H](C(=O)O)CCCCCc2cccc(c2)C[C@@H]1CS.
What is the InChIKey of (3S,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-6-carboxylic acid?
The InChIKey is YSERSWXWBJFHEC-CABCVRRESA-N. The full InChI is InChI=1S/C17H23NO3S/c19-16-14(11-22)10-13-7-4-6-12(9-13)5-2-1-3-8-15(18-16)17(20)21/h4,6-7,9,14-15,22H,1-3,5,8,10-11H2,(H,18,19)(H,20,21)/t14-,15+/m1/s1.
What are the key properties of (3S,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-6-carboxylic acid?
(3S,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-6-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,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-6-carboxylic acid is sourced from PubChem (CID 10041763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).