(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

C15H16N2O6S — CID 70394497

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCOC(=O)c1ccncc1C1(C(=O)O)CN2C(=O)[C@H]([C@@H](C)O)[C@H]2S1
InChIInChI=1S/C15H16N2O6S/c1-7(18)10-11(19)17-6-15(14(21)22,24-12(10)17)9-5-16-4-3-8(9)13(20)23-2/h3-5,7,10,12,18H,6H2,1-2H3,(H,21,22)/t7-,10+,12-,15?/m1/s1
InChIKeyALPUPGAPUYECOT-ZJWBOJDISA-N
MW352.37 g/mol
LogP0.06
Rot. Bonds4

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (PubChem CID 70394497) has the molecular formula C15H16N2O6S and a molecular weight of 352.37 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
PubChem CID70394497
Molecular FormulaC15H16N2O6S
Molecular Weight352.37 g/mol
Exact Mass352.07
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
SMILESCOC(=O)c1ccncc1C1(C(=O)O)CN2C(=O)[C@H]([C@@H](C)O)[C@H]2S1
InChIInChI=1S/C15H16N2O6S/c1-7(18)10-11(19)17-6-15(14(21)22,24-12(10)17)9-5-16-4-3-8(9)13(20)23-2/h3-5,7,10,12,18H,6H2,1-2H3,(H,21,22)/t7-,10+,12-,15?/m1/s1
InChIKeyALPUPGAPUYECOT-ZJWBOJDISA-N
XLogP0.06
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid (CID 70394497) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is COC(=O)c1ccncc1C1(C(=O)O)CN2C(=O)[C@H]([C@@H](C)O)[C@H]2S1.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
The InChIKey is ALPUPGAPUYECOT-ZJWBOJDISA-N. The full InChI is InChI=1S/C15H16N2O6S/c1-7(18)10-11(19)17-6-15(14(21)22,24-12(10)17)9-5-16-4-3-8(9)13(20)23-2/h3-5,7,10,12,18H,6H2,1-2H3,(H,21,22)/t7-,10+,12-,15?/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid has a molecular weight of 352.37 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid is sourced from PubChem (CID 70394497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).