(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H14N2O6S — CID 18632227

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOC(=O)c1ncccc1C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1
InChIInChI=1S/C15H14N2O6S/c1-6(18)8-12(19)17-10(14(20)21)11(24-13(8)17)7-4-3-5-16-9(7)15(22)23-2/h3-6,8,13,18H,1-2H3,(H,20,21)/t6-,8+,13-/m1/s1
InChIKeyKIHBOZMUCVDNHR-TXGPCXIKSA-N
MW350.35 g/mol
LogP0.53
Rot. Bonds4

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 18632227) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID18632227
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOC(=O)c1ncccc1C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1
InChIInChI=1S/C15H14N2O6S/c1-6(18)8-12(19)17-10(14(20)21)11(24-13(8)17)7-4-3-5-16-9(7)15(22)23-2/h3-6,8,13,18H,1-2H3,(H,20,21)/t6-,8+,13-/m1/s1
InChIKeyKIHBOZMUCVDNHR-TXGPCXIKSA-N
XLogP0.53
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(5R,6S)-3-(2-amino-3-pyridinyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18632211
(5R,6S)-3-(4-formamidophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15107174
(5R,6S)-3-(4-cyanophenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70436721
(5R,6S)-6-(1-hydroxyethyl)-7-oxo-3-(triazol-2-yl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70457879
[4-[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]phenyl]methyl-trimethylazanium
CID 88597948
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 13187812
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-(methylcarbamoyl)phenoxy]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70390415
(5S)-3-(carbamoyloxymethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22856656
(5R,6S)-3-[(4-aminoanilino)methyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57084280
methyl (5R)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 154446667
(5R)-6-(1-hydroxyethyl)-3-[[2-(2-methoxy-2-oxoethyl)-1,4,5,6-tetrahydropyrimidin-5-yl]sulfanyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70452665
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(3-pyridin-1-ium-1-ylpropyl)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70394610

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 18632227) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is COC(=O)c1ncccc1C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is KIHBOZMUCVDNHR-TXGPCXIKSA-N. The full InChI is InChI=1S/C15H14N2O6S/c1-6(18)8-12(19)17-10(14(20)21)11(24-13(8)17)7-4-3-5-16-9(7)15(22)23-2/h3-6,8,13,18H,1-2H3,(H,20,21)/t6-,8+,13-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 350.35 g/mol, XLogP of 0.53, 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-(2-methoxycarbonyl-3-pyridinyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 18632227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).