(6R,7R)-3-(acetyloxymethyl)-7-[[2-(methoxymethoxyimino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H19N3O8S2 — CID 154411781

IUPAC(6R,7R)-3-(acetyloxymethyl)-7-[[2-(methoxymethoxyimino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1cccs1
InChIInChI=1S/C18H19N3O8S2/c1-9(22)28-6-10-7-31-17-13(16(24)21(17)14(10)18(25)26)19-15(23)12(20-29-8-27-2)11-4-3-5-30-11/h3-5,13,17H,6-8H2,1-2H3,(H,19,23)(H,25,26)/t13-,17-/m1/s1
InChIKeyFPUKPQNUDCRMAY-CXAGYDPISA-N
MW469.50 g/mol
LogP0.37
Rot. Bonds9

About (6R,7R)-3-(acetyloxymethyl)-7-[[2-(methoxymethoxyimino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(methoxymethoxyimino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154411781) has the molecular formula C18H19N3O8S2 and a molecular weight of 469.50 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(methoxymethoxyimino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(acetyloxymethyl)-7-[[2-(methoxymethoxyimino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID154411781
Molecular FormulaC18H19N3O8S2
Molecular Weight469.50 g/mol
Exact Mass469.06
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-[[2-(methoxymethoxyimino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1cccs1
InChIInChI=1S/C18H19N3O8S2/c1-9(22)28-6-10-7-31-17-13(16(24)21(17)14(10)18(25)26)19-15(23)12(20-29-8-27-2)11-4-3-5-30-11/h3-5,13,17H,6-8H2,1-2H3,(H,19,23)(H,25,26)/t13-,17-/m1/s1
InChIKeyFPUKPQNUDCRMAY-CXAGYDPISA-N
XLogP0.37
TPSA143.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6R,7R)-3-(acetyloxymethyl)-7-[[2-(methoxymethoxyimino)-2-thiophen-2-ylacetyl]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-butoxyimino-2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154411402
(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-hydroxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88783782
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131711801
(6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-chloroethylcarbamoyloxyimino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57229207
(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-hydroxyimino-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56842860
(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
(6R,7R)-3-(acetyloxymethyl)-7-[[2-ethoxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425796
(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
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(thiophene-2-carbonyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88705481
(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12784189
3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12918624

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(methoxymethoxyimino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(methoxymethoxyimino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154411781) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(methoxymethoxyimino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(methoxymethoxyimino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(methoxymethoxyimino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COCON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1cccs1.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(methoxymethoxyimino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is FPUKPQNUDCRMAY-CXAGYDPISA-N. The full InChI is InChI=1S/C18H19N3O8S2/c1-9(22)28-6-10-7-31-17-13(16(24)21(17)14(10)18(25)26)19-15(23)12(20-29-8-27-2)11-4-3-5-30-11/h3-5,13,17H,6-8H2,1-2H3,(H,19,23)(H,25,26)/t13-,17-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(methoxymethoxyimino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(methoxymethoxyimino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 469.50 g/mol, XLogP of 0.37, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(methoxymethoxyimino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154411781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).