(6R)-3-[7-(chloromethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C28H23ClN2O5S2 — CID 67694018

About (6R)-3-[7-(chloromethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-[7-(chloromethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 67694018) has the molecular formula C28H23ClN2O5S2 and a molecular weight of 567.09 g/mol. Its IUPAC name is (6R)-3-[7-(chloromethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[7-(chloromethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 67694018
• Molecular Formula: C28H23ClN2O5S2
• Molecular Weight: 567.09 g/mol
• Exact Mass: 566.07
• IUPAC Name: (6R)-3-[7-(chloromethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: O=C(Cc1ccccc1)NC1S[C@@H]2CC(=O)N2CC1(Sc1ccc2c(c1)oc1cc(CCl)ccc12)C(=O)O
• InChI: InChI=1S/C28H23ClN2O5S2/c29-14-17-6-8-19-20-9-7-18(12-22(20)36-21(19)10-17)38-28(27(34)35)15-31-24(33)13-25(31)37-26(28)30-23(32)11-16-4-2-1-3-5-16/h1-10,12,25-26H,11,13-15H2,(H,30,32)(H,34,35)/t25-,26?,28?/m1/s1
• InChIKey: AXFOLCOIDUHKFX-DIXXZCBKSA-N
• XLogP: 5.23
• TPSA: 99.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.09
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[7-(chloromethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-[7-(chloromethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 67694018) is (6R)-3-[7-(chloromethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R)-3-[7-(chloromethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R)-3-[7-(chloromethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=C(Cc1ccccc1)NC1S[C@@H]2CC(=O)N2CC1(Sc1ccc2c(c1)oc1cc(CCl)ccc12)C(=O)O.

What is the InChIKey of (6R)-3-[7-(chloromethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is AXFOLCOIDUHKFX-DIXXZCBKSA-N. The full InChI is InChI=1S/C28H23ClN2O5S2/c29-14-17-6-8-19-20-9-7-18(12-22(20)36-21(19)10-17)38-28(27(34)35)15-31-24(33)13-25(31)37-26(28)30-23(32)11-16-4-2-1-3-5-16/h1-10,12,25-26H,11,13-15H2,(H,30,32)(H,34,35)/t25-,26?,28?/m1/s1.

What are the key properties of (6R)-3-[7-(chloromethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R)-3-[7-(chloromethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 567.09 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[7-(chloromethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-4-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 67694018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).