2-ethylthiophene;7-formamido-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H24N2O7S2 — CID 143173387

About 2-ethylthiophene;7-formamido-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

2-ethylthiophene;7-formamido-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 143173387) has the molecular formula C25H24N2O7S2 and a molecular weight of 528.61 g/mol. Its IUPAC name is 2-ethylthiophene;7-formamido-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-ethylthiophene;7-formamido-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 143173387
• Molecular Formula: C25H24N2O7S2
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.10
• IUPAC Name: 2-ethylthiophene;7-formamido-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCc1cccs1.Cc1cc(=O)oc2cc(OCC3=C(C(=O)O)N4C(=O)C(NC=O)C4SC3)ccc12
• InChI: InChI=1S/C19H16N2O7S.C6H8S/c1-9-4-14(23)28-13-5-11(2-3-12(9)13)27-6-10-7-29-18-15(20-8-22)17(24)21(18)16(10)19(25)26;1-2-6-4-3-5-7-6/h2-5,8,15,18H,6-7H2,1H3,(H,20,22)(H,25,26);3-5H,2H2,1H3
• InChIKey: HGRCAZFHKFBARL-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 126.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethylthiophene;7-formamido-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of 2-ethylthiophene;7-formamido-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 143173387) is 2-ethylthiophene;7-formamido-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for 2-ethylthiophene;7-formamido-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for 2-ethylthiophene;7-formamido-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCc1cccs1.Cc1cc(=O)oc2cc(OCC3=C(C(=O)O)N4C(=O)C(NC=O)C4SC3)ccc12.

What is the InChIKey of 2-ethylthiophene;7-formamido-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is HGRCAZFHKFBARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O7S.C6H8S/c1-9-4-14(23)28-13-5-11(2-3-12(9)13)27-6-10-7-29-18-15(20-8-22)17(24)21(18)16(10)19(25)26;1-2-6-4-3-5-7-6/h2-5,8,15,18H,6-7H2,1H3,(H,20,22)(H,25,26);3-5H,2H2,1H3.

What are the key properties of 2-ethylthiophene;7-formamido-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

2-ethylthiophene;7-formamido-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 528.61 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylthiophene;7-formamido-3-[(4-methyl-2-oxochromen-7-yl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 143173387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).