(6S,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H16N4O6S2 — CID 57047484

IUPAC(6S,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOC(=O)c1cc(C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@@H]3SC2)n[nH]1
InChIInChI=1S/C18H16N4O6S2/c1-28-18(27)11-6-10(20-21-11)9-7-30-16-13(15(24)22(16)14(9)17(25)26)19-12(23)5-8-3-2-4-29-8/h2-4,6,13,16H,5,7H2,1H3,(H,19,23)(H,20,21)(H,25,26)/t13-,16+/m1/s1
InChIKeyOLKPOELWYAHZJE-CJNGLKHVSA-N
MW448.48 g/mol
LogP0.70
Rot. Bonds6

About (6S,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57047484) has the molecular formula C18H16N4O6S2 and a molecular weight of 448.48 g/mol. Its IUPAC name is (6S,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57047484
Molecular FormulaC18H16N4O6S2
Molecular Weight448.48 g/mol
Exact Mass448.05
IUPAC Name(6S,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOC(=O)c1cc(C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@@H]3SC2)n[nH]1
InChIInChI=1S/C18H16N4O6S2/c1-28-18(27)11-6-10(20-21-11)9-7-30-16-13(15(24)22(16)14(9)17(25)26)19-12(23)5-8-3-2-4-29-8/h2-4,6,13,16H,5,7H2,1H3,(H,19,23)(H,20,21)(H,25,26)/t13-,16+/m1/s1
InChIKeyOLKPOELWYAHZJE-CJNGLKHVSA-N
XLogP0.70
TPSA141.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (6S,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57047484) is (6S,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC(=O)c1cc(C2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4cccs4)[C@@H]3SC2)n[nH]1.
What is the InChIKey of (6S,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is OLKPOELWYAHZJE-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H16N4O6S2/c1-28-18(27)11-6-10(20-21-11)9-7-30-16-13(15(24)22(16)14(9)17(25)26)19-12(23)5-8-3-2-4-29-8/h2-4,6,13,16H,5,7H2,1H3,(H,19,23)(H,20,21)(H,25,26)/t13-,16+/m1/s1.
What are the key properties of (6S,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 448.48 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-3-(5-methoxycarbonyl-1H-pyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57047484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).