(6S)-3-[2-(7-methoxy-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H20N2O6S4 — CID 70185703

About (6S)-3-[2-(7-methoxy-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-[2-(7-methoxy-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70185703) has the molecular formula C25H20N2O6S4 and a molecular weight of 572.71 g/mol. Its IUPAC name is (6S)-3-[2-(7-methoxy-4-oxothiochromen-2-yl)sulfanylethenyl]-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-[2-(7-methoxy-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70185703
• Molecular Formula: C25H20N2O6S4
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.02
• IUPAC Name: (6S)-3-[2-(7-methoxy-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COc1ccc2c(=O)cc(SC=CC3=C(C(=O)O)N4C(=O)C(NC(=O)Cc5cccs5)[C@@H]4SC3)sc2c1
• InChI: InChI=1S/C25H20N2O6S4/c1-33-14-4-5-16-17(28)11-20(37-18(16)9-14)35-8-6-13-12-36-24-21(23(30)27(24)22(13)25(31)32)26-19(29)10-15-3-2-7-34-15/h2-9,11,21,24H,10,12H2,1H3,(H,26,29)(H,31,32)/t21?,24-/m0/s1
• InChIKey: JXLZCOFRUOJQPJ-FHZUCYEKSA-N
• XLogP: 3.92
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[2-(7-methoxy-4-oxothiochromen-2-yl)sulfanylethenyl]-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-[2-(7-methoxy-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70185703) is (6S)-3-[2-(7-methoxy-4-oxothiochromen-2-yl)sulfanylethenyl]-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-[2-(7-methoxy-4-oxothiochromen-2-yl)sulfanylethenyl]-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-[2-(7-methoxy-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COc1ccc2c(=O)cc(SC=CC3=C(C(=O)O)N4C(=O)C(NC(=O)Cc5cccs5)[C@@H]4SC3)sc2c1.

What is the InChIKey of (6S)-3-[2-(7-methoxy-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JXLZCOFRUOJQPJ-FHZUCYEKSA-N. The full InChI is InChI=1S/C25H20N2O6S4/c1-33-14-4-5-16-17(28)11-20(37-18(16)9-14)35-8-6-13-12-36-24-21(23(30)27(24)22(13)25(31)32)26-19(29)10-15-3-2-7-34-15/h2-9,11,21,24H,10,12H2,1H3,(H,26,29)(H,31,32)/t21?,24-/m0/s1.

What are the key properties of (6S)-3-[2-(7-methoxy-4-oxothiochromen-2-yl)sulfanylethenyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-[2-(7-methoxy-4-oxothiochromen-2-yl)sulfanylethenyl]-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 572.71 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[2-(7-methoxy-4-oxothiochromen-2-yl)sulfanylethenyl]-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 70185703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).