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

C18H16N4O4S3 — CID 70603291

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

(6R)-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70603291) has the molecular formula C18H16N4O4S3 and a molecular weight of 448.55 g/mol. Its IUPAC name is (6R)-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70603291
• Molecular Formula: C18H16N4O4S3
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.03
• IUPAC Name: (6R)-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(CSc3ncccn3)CS[C@H]12
• InChI: InChI=1S/C18H16N4O4S3/c23-12(7-11-3-1-6-27-11)21-13-15(24)22-14(17(25)26)10(8-28-16(13)22)9-29-18-19-4-2-5-20-18/h1-6,13,16H,7-9H2,(H,21,23)(H,25,26)/t13?,16-/m1/s1
• InChIKey: LRDQBBIQIWWSEZ-FQNRMIAFSA-N
• XLogP: 1.61
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (6R)-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70603291) is (6R)-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-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 (6R)-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)O)=C(CSc3ncccn3)CS[C@H]12.

What is the InChIKey of (6R)-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LRDQBBIQIWWSEZ-FQNRMIAFSA-N. The full InChI is InChI=1S/C18H16N4O4S3/c23-12(7-11-3-1-6-27-11)21-13-15(24)22-14(17(25)26)10(8-28-16(13)22)9-29-18-19-4-2-5-20-18/h1-6,13,16H,7-9H2,(H,21,23)(H,25,26)/t13?,16-/m1/s1.

What are the key properties of (6R)-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 448.55 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-8-oxo-3-(pyrimidin-2-ylsulfanylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70603291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).