(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

C16H16N2O6S — CID 70390415

IUPAC(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
SMILESCNC(=O)c1cccc(OC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3S2)c1
InChIInChI=1S/C16H16N2O6S/c1-7(19)10-13(21)18-11(15(22)23)16(25-14(10)18)24-9-5-3-4-8(6-9)12(20)17-2/h3-7,10,14,19H,1-2H3,(H,17,20)(H,22,23)/t7-,10+,14-/m1/s1
InChIKeyBRWSFMQJFVDNIC-LJXOEOAUSA-N
MW364.38 g/mol
LogP0.59
Rot. Bonds5

About (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

(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 (PubChem CID 70390415) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70390415
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name(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
SMILESCNC(=O)c1cccc(OC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3S2)c1
InChIInChI=1S/C16H16N2O6S/c1-7(19)10-13(21)18-11(15(22)23)16(25-14(10)18)24-9-5-3-4-8(6-9)12(20)17-2/h3-7,10,14,19H,1-2H3,(H,17,20)(H,22,23)/t7-,10+,14-/m1/s1
InChIKeyBRWSFMQJFVDNIC-LJXOEOAUSA-N
XLogP0.59
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

6-(1-hydroxyethyl)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 21059813
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-methylphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14722173
3-(4-formamidophenyl)-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 19855729
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18640767
(5R,6R)-3-(aminomethyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22839179
[3-[3-(methylcarbamoyl)phenoxy]phenyl]-propan-2-ylcarbamic acid
CID 175210839
(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
(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
N-methyl-3-(2-methylphenoxy)benzamide
CID 143860787
[3-[[(5R,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]phenyl]methyl-trimethylazanium
CID 88503474
(5R,6S)-3-[4-[[3-(cyanomethyl)pyridin-1-ium-1-yl]methyl]phenoxy]-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 67911683
3-(4-bromophenoxy)-N-methylbenzamide
CID 169337021

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC(=O)c1cccc(OC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3S2)c1.
What is the InChIKey of (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?
The InChIKey is BRWSFMQJFVDNIC-LJXOEOAUSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-7(19)10-13(21)18-11(15(22)23)16(25-14(10)18)24-9-5-3-4-8(6-9)12(20)17-2/h3-7,10,14,19H,1-2H3,(H,17,20)(H,22,23)/t7-,10+,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 364.38 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70390415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).