(3R,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carboxylic acid

C16H21NO3S — CID 10494952

IUPAC(3R,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carboxylic acid
SMILESO=C1N[C@H](C(=O)O)CCCCc2ccccc2C[C@H]1CS
InChIInChI=1S/C16H21NO3S/c18-15-13(10-21)9-12-7-2-1-5-11(12)6-3-4-8-14(17-15)16(19)20/h1-2,5,7,13-14,21H,3-4,6,8-10H2,(H,17,18)(H,19,20)/t13-,14-/m0/s1
InChIKeyMCEAHFJYQBFRCJ-KBPBESRZSA-N
MW307.41 g/mol
LogP2.07
Rot. Bonds2

About (3R,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carboxylic acid

(3R,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carboxylic acid (PubChem CID 10494952) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is (3R,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carboxylic acid.

Molecular Properties

Compound Name(3R,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carboxylic acid
PubChem CID10494952
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name(3R,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carboxylic acid
SMILESO=C1N[C@H](C(=O)O)CCCCc2ccccc2C[C@H]1CS
InChIInChI=1S/C16H21NO3S/c18-15-13(10-21)9-12-7-2-1-5-11(12)6-3-4-8-14(17-15)16(19)20/h1-2,5,7,13-14,21H,3-4,6,8-10H2,(H,17,18)(H,19,20)/t13-,14-/m0/s1
InChIKeyMCEAHFJYQBFRCJ-KBPBESRZSA-N
XLogP2.07
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.07
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 (3R,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carboxylic acid?
The IUPAC name of (3R,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carboxylic acid (CID 10494952) is (3R,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carboxylic acid.
What is the SMILES notation for (3R,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carboxylic acid?
The canonical SMILES for (3R,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carboxylic acid is O=C1N[C@H](C(=O)O)CCCCc2ccccc2C[C@H]1CS.
What is the InChIKey of (3R,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carboxylic acid?
The InChIKey is MCEAHFJYQBFRCJ-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21NO3S/c18-15-13(10-21)9-12-7-2-1-5-11(12)6-3-4-8-14(17-15)16(19)20/h1-2,5,7,13-14,21H,3-4,6,8-10H2,(H,17,18)(H,19,20)/t13-,14-/m0/s1.
What are the key properties of (3R,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carboxylic acid?
(3R,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 2.07, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-4-oxo-3-(sulfanylmethyl)-5-azabicyclo[9.4.0]pentadeca-1(15),11,13-triene-6-carboxylic acid is sourced from PubChem (CID 10494952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).