(6R)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C14H15N3O5S2 — CID 70487046

IUPAC(6R)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNC1C(=O)N2CC(CSc3cc(C(=O)O)ccn3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C14H15N3O5S2/c15-9-10(18)17-4-14(13(21)22,6-24-11(9)17)5-23-8-3-7(12(19)20)1-2-16-8/h1-3,9,11H,4-6,15H2,(H,19,20)(H,21,22)/t9?,11-,14?/m1/s1
InChIKeyOLPAERTZAKNUHX-GOSTWBGLSA-N
MW369.42 g/mol
LogP0.19
Rot. Bonds5

About (6R)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70487046) has the molecular formula C14H15N3O5S2 and a molecular weight of 369.42 g/mol. Its IUPAC name is (6R)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70487046
Molecular FormulaC14H15N3O5S2
Molecular Weight369.42 g/mol
Exact Mass369.05
IUPAC Name(6R)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESNC1C(=O)N2CC(CSc3cc(C(=O)O)ccn3)(C(=O)O)CS[C@H]12
InChIInChI=1S/C14H15N3O5S2/c15-9-10(18)17-4-14(13(21)22,6-24-11(9)17)5-23-8-3-7(12(19)20)1-2-16-8/h1-3,9,11H,4-6,15H2,(H,19,20)(H,21,22)/t9?,11-,14?/m1/s1
InChIKeyOLPAERTZAKNUHX-GOSTWBGLSA-N
XLogP0.19
TPSA133.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70487046) is (6R)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is NC1C(=O)N2CC(CSc3cc(C(=O)O)ccn3)(C(=O)O)CS[C@H]12.
What is the InChIKey of (6R)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is OLPAERTZAKNUHX-GOSTWBGLSA-N. The full InChI is InChI=1S/C14H15N3O5S2/c15-9-10(18)17-4-14(13(21)22,6-24-11(9)17)5-23-8-3-7(12(19)20)1-2-16-8/h1-3,9,11H,4-6,15H2,(H,19,20)(H,21,22)/t9?,11-,14?/m1/s1.
What are the key properties of (6R)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 369.42 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-amino-3-[(4-carboxy-2-pyridinyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70487046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).