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

C19H16N2O5S2 — CID 54294909

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

(6S)-3-[1-(furan-2-yl)ethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54294909) has the molecular formula C19H16N2O5S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is (6S)-3-[1-(furan-2-yl)ethenyl]-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-[1-(furan-2-yl)ethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54294909
• Molecular Formula: C19H16N2O5S2
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.05
• IUPAC Name: (6S)-3-[1-(furan-2-yl)ethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=C(C1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)[C@@H]2SC1)c1ccco1
• InChI: InChI=1S/C19H16N2O5S2/c1-10(13-5-2-6-26-13)12-9-28-18-15(17(23)21(18)16(12)19(24)25)20-14(22)8-11-4-3-7-27-11/h2-7,15,18H,1,8-9H2,(H,20,22)(H,24,25)/t15?,18-/m0/s1
• InChIKey: SACUNXFWPKICAB-PKHIMPSTSA-N
• XLogP: 2.34
• TPSA: 99.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[1-(furan-2-yl)ethenyl]-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-[1-(furan-2-yl)ethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54294909) is (6S)-3-[1-(furan-2-yl)ethenyl]-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-[1-(furan-2-yl)ethenyl]-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-[1-(furan-2-yl)ethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=C(C1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)[C@@H]2SC1)c1ccco1.

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

The InChIKey is SACUNXFWPKICAB-PKHIMPSTSA-N. The full InChI is InChI=1S/C19H16N2O5S2/c1-10(13-5-2-6-26-13)12-9-28-18-15(17(23)21(18)16(12)19(24)25)20-14(22)8-11-4-3-7-27-11/h2-7,15,18H,1,8-9H2,(H,20,22)(H,24,25)/t15?,18-/m0/s1.

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

(6S)-3-[1-(furan-2-yl)ethenyl]-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 416.48 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[1-(furan-2-yl)ethenyl]-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 54294909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).