3-[(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C24H18F2N2O7S2 — CID 11398711

About 3-[(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-[(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 11398711) has the molecular formula C24H18F2N2O7S2 and a molecular weight of 548.55 g/mol. Its IUPAC name is 3-[(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxymethyl]-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: 3-[(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 11398711
• Molecular Formula: C24H18F2N2O7S2
• Molecular Weight: 548.55 g/mol
• Exact Mass: 548.05
• IUPAC Name: 3-[(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1cc(=O)oc2c(F)c(OCC3=C(C(=O)O)N4C(=O)C(NC(=O)Cc5cccs5)C4SC3)c(F)cc12
• InChI: InChI=1S/C24H18F2N2O7S2/c1-10-5-16(30)35-20-13(10)7-14(25)21(17(20)26)34-8-11-9-37-23-18(22(31)28(23)19(11)24(32)33)27-15(29)6-12-3-2-4-36-12/h2-5,7,18,23H,6,8-9H2,1H3,(H,27,29)(H,32,33)
• InChIKey: YFOQPXFFSOXSHL-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 126.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.55
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxymethyl]-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 3-[(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 11398711) is 3-[(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxymethyl]-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 3-[(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxymethyl]-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 3-[(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1cc(=O)oc2c(F)c(OCC3=C(C(=O)O)N4C(=O)C(NC(=O)Cc5cccs5)C4SC3)c(F)cc12.

What is the InChIKey of 3-[(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YFOQPXFFSOXSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O7S2/c1-10-5-16(30)35-20-13(10)7-14(25)21(17(20)26)34-8-11-9-37-23-18(22(31)28(23)19(11)24(32)33)27-15(29)6-12-3-2-4-36-12/h2-5,7,18,23H,6,8-9H2,1H3,(H,27,29)(H,32,33).

What are the key properties of 3-[(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

3-[(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxymethyl]-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 548.55 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6,8-difluoro-4-methyl-2-oxochromen-7-yl)oxymethyl]-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 11398711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).