(6R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-methylsulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H18N2O7S2 — CID 70604733

IUPAC(6R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-methylsulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCSC(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1ccco1
InChIInChI=1S/C17H18N2O7S2/c1-8(20)26-6-9-7-28-16-11(15(22)19(16)12(9)17(23)24)18-14(21)13(27-2)10-4-3-5-25-10/h3-5,11,13,16H,6-7H2,1-2H3,(H,18,21)(H,23,24)/t11?,13?,16-/m1/s1
InChIKeyNMKBVPQJZYGFIG-IJGSQOGDSA-N
MW426.47 g/mol
LogP0.99
Rot. Bonds7

About (6R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-methylsulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-methylsulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70604733) has the molecular formula C17H18N2O7S2 and a molecular weight of 426.47 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-methylsulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-methylsulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70604733
Molecular FormulaC17H18N2O7S2
Molecular Weight426.47 g/mol
Exact Mass426.06
IUPAC Name(6R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-methylsulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCSC(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1ccco1
InChIInChI=1S/C17H18N2O7S2/c1-8(20)26-6-9-7-28-16-11(15(22)19(16)12(9)17(23)24)18-14(21)13(27-2)10-4-3-5-25-10/h3-5,11,13,16H,6-7H2,1-2H3,(H,18,21)(H,23,24)/t11?,13?,16-/m1/s1
InChIKeyNMKBVPQJZYGFIG-IJGSQOGDSA-N
XLogP0.99
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-methylsulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-3-(acetyloxymethyl)-7-[(2,2-diphenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10226856
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
(6R,7R)-3-(acetyloxymethyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14168143
(6R,7R)-3-(acetyloxymethyl)-7-[[2-hydroxy-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22790302
(7S)-3-(acetyloxymethyl)-7-[(2-methylsulfanylcarbothioyloxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88841919
(7S)-3-(acetyloxymethyl)-7-[[2-(carbamoylamino)-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70625232
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(carbamoylamino)-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22807169
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(thiophen-2-ylmethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794671
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-(1-phenylethylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794664
(6S)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22793888
sodium;(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173320621
(6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794064

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-methylsulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-methylsulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70604733) is (6R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-methylsulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-methylsulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-methylsulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CSC(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1ccco1.
What is the InChIKey of (6R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-methylsulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is NMKBVPQJZYGFIG-IJGSQOGDSA-N. The full InChI is InChI=1S/C17H18N2O7S2/c1-8(20)26-6-9-7-28-16-11(15(22)19(16)12(9)17(23)24)18-14(21)13(27-2)10-4-3-5-25-10/h3-5,11,13,16H,6-7H2,1-2H3,(H,18,21)(H,23,24)/t11?,13?,16-/m1/s1.
What are the key properties of (6R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-methylsulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-methylsulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 426.47 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-methylsulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70604733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).