(6S,7R)-7-amino-8-oxo-3-(4-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H16N2O3S2 — CID 22869962

About (6S,7R)-7-amino-8-oxo-3-(4-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-amino-8-oxo-3-(4-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22869962) has the molecular formula C19H16N2O3S2 and a molecular weight of 384.48 g/mol. Its IUPAC name is (6S,7R)-7-amino-8-oxo-3-(4-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-amino-8-oxo-3-(4-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22869962
• Molecular Formula: C19H16N2O3S2
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.06
• IUPAC Name: (6S,7R)-7-amino-8-oxo-3-(4-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccc(-c4ccccc4)cc3)CS[C@@H]12
• InChI: InChI=1S/C19H16N2O3S2/c20-15-17(22)21-16(19(23)24)14(10-25-18(15)21)26-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15,18H,10,20H2,(H,23,24)/t15-,18+/m1/s1
• InChIKey: YMAKQVKMRZFMMD-QAPCUYQASA-N
• XLogP: 2.98
• TPSA: 83.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-amino-8-oxo-3-(4-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-amino-8-oxo-3-(4-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22869962) is (6S,7R)-7-amino-8-oxo-3-(4-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-amino-8-oxo-3-(4-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-amino-8-oxo-3-(4-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccc(-c4ccccc4)cc3)CS[C@@H]12.

What is the InChIKey of (6S,7R)-7-amino-8-oxo-3-(4-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YMAKQVKMRZFMMD-QAPCUYQASA-N. The full InChI is InChI=1S/C19H16N2O3S2/c20-15-17(22)21-16(19(23)24)14(10-25-18(15)21)26-13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,15,18H,10,20H2,(H,23,24)/t15-,18+/m1/s1.

What are the key properties of (6S,7R)-7-amino-8-oxo-3-(4-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-amino-8-oxo-3-(4-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-amino-8-oxo-3-(4-phenylphenyl)sulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22869962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).