(6S)-3-dibenzofuran-3-ylsulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H18N2O5S3 — CID 54426892

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

(6S)-3-dibenzofuran-3-ylsulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54426892) has the molecular formula C25H18N2O5S3 and a molecular weight of 522.63 g/mol. Its IUPAC name is (6S)-3-dibenzofuran-3-ylsulfanyl-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)-3-dibenzofuran-3-ylsulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54426892
• Molecular Formula: C25H18N2O5S3
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.04
• IUPAC Name: (6S)-3-dibenzofuran-3-ylsulfanyl-8-oxo-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(Sc3ccc4c(c3)oc3ccccc34)CS[C@@H]12
• InChI: InChI=1S/C25H18N2O5S3/c28-20(11-13-4-3-9-33-13)26-21-23(29)27-22(25(30)31)19(12-34-24(21)27)35-14-7-8-16-15-5-1-2-6-17(15)32-18(16)10-14/h1-10,21,24H,11-12H2,(H,26,28)(H,30,31)/t21?,24-/m0/s1
• InChIKey: WESRHJZTXWQAIZ-FHZUCYEKSA-N
• XLogP: 4.68
• TPSA: 99.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-3-dibenzofuran-3-ylsulfanyl-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)-3-dibenzofuran-3-ylsulfanyl-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54426892) is (6S)-3-dibenzofuran-3-ylsulfanyl-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)-3-dibenzofuran-3-ylsulfanyl-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)-3-dibenzofuran-3-ylsulfanyl-8-oxo-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(Sc3ccc4c(c3)oc3ccccc34)CS[C@@H]12.

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

The InChIKey is WESRHJZTXWQAIZ-FHZUCYEKSA-N. The full InChI is InChI=1S/C25H18N2O5S3/c28-20(11-13-4-3-9-33-13)26-21-23(29)27-22(25(30)31)19(12-34-24(21)27)35-14-7-8-16-15-5-1-2-6-17(15)32-18(16)10-14/h1-10,21,24H,11-12H2,(H,26,28)(H,30,31)/t21?,24-/m0/s1.

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

(6S)-3-dibenzofuran-3-ylsulfanyl-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 522.63 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-dibenzofuran-3-ylsulfanyl-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 54426892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).