(6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(furan-2-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C17H16Cl2N2O7S — CID 88690923

About (6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(furan-2-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(furan-2-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 88690923) has the molecular formula C17H16Cl2N2O7S and a molecular weight of 463.30 g/mol. Its IUPAC name is (6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(furan-2-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(furan-2-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 88690923
• Molecular Formula: C17H16Cl2N2O7S
• Molecular Weight: 463.30 g/mol
• Exact Mass: 462.01
• IUPAC Name: (6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(furan-2-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: CC(=O)OCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=C(Cl)Cl)c3ccco3)C(=O)N2C1
• InChI: InChI=1S/C17H16Cl2N2O7S/c1-8(22)28-6-17(16(25)26)5-21-14(24)11(15(21)29-7-17)20-13(23)10(12(18)19)9-3-2-4-27-9/h2-4,11,15H,5-7H2,1H3,(H,20,23)(H,25,26)/t11?,15-,17?/m1/s1
• InChIKey: MPIWCELPANFSAC-GMQFJONSSA-N
• XLogP: 1.46
• TPSA: 126.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.30
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(furan-2-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(furan-2-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 88690923) is (6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(furan-2-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(furan-2-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(furan-2-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(=O)OCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=C(Cl)Cl)c3ccco3)C(=O)N2C1.

What is the InChIKey of (6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(furan-2-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is MPIWCELPANFSAC-GMQFJONSSA-N. The full InChI is InChI=1S/C17H16Cl2N2O7S/c1-8(22)28-6-17(16(25)26)5-21-14(24)11(15(21)29-7-17)20-13(23)10(12(18)19)9-3-2-4-27-9/h2-4,11,15H,5-7H2,1H3,(H,20,23)(H,25,26)/t11?,15-,17?/m1/s1.

What are the key properties of (6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(furan-2-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(furan-2-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 463.30 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(acetyloxymethyl)-7-[[3,3-dichloro-2-(furan-2-yl)prop-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 88690923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).