benzhydryl (6S)-7-(N-acetylanilino)-5,8-dioxo-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C35H29N3O5S — CID 70521461

About benzhydryl (6S)-7-(N-acetylanilino)-5,8-dioxo-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-7-(N-acetylanilino)-5,8-dioxo-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70521461) has the molecular formula C35H29N3O5S and a molecular weight of 603.70 g/mol. Its IUPAC name is benzhydryl (6S)-7-(N-acetylanilino)-5,8-dioxo-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-7-(N-acetylanilino)-5,8-dioxo-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70521461
• Molecular Formula: C35H29N3O5S
• Molecular Weight: 603.70 g/mol
• Exact Mass: 603.18
• IUPAC Name: benzhydryl (6S)-7-(N-acetylanilino)-5,8-dioxo-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)N(c1ccccc1)C1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=Cc3ccccn3)CS(=O)[C@@H]12
• InChI: InChI=1S/C35H29N3O5S/c1-24(39)37(29-18-9-4-10-19-29)31-33(40)38-30(27(23-44(42)34(31)38)20-21-28-17-11-12-22-36-28)35(41)43-32(25-13-5-2-6-14-25)26-15-7-3-8-16-26/h2-22,31-32,34H,23H2,1H3/t31?,34-,44?/m0/s1
• InChIKey: ANULONHVIWWUDB-LJUJEQKKSA-N
• XLogP: 5.03
• TPSA: 96.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-7-(N-acetylanilino)-5,8-dioxo-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S)-7-(N-acetylanilino)-5,8-dioxo-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70521461) is benzhydryl (6S)-7-(N-acetylanilino)-5,8-dioxo-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S)-7-(N-acetylanilino)-5,8-dioxo-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-7-(N-acetylanilino)-5,8-dioxo-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)N(c1ccccc1)C1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(C=Cc3ccccn3)CS(=O)[C@@H]12.

What is the InChIKey of benzhydryl (6S)-7-(N-acetylanilino)-5,8-dioxo-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ANULONHVIWWUDB-LJUJEQKKSA-N. The full InChI is InChI=1S/C35H29N3O5S/c1-24(39)37(29-18-9-4-10-19-29)31-33(40)38-30(27(23-44(42)34(31)38)20-21-28-17-11-12-22-36-28)35(41)43-32(25-13-5-2-6-14-25)26-15-7-3-8-16-26/h2-22,31-32,34H,23H2,1H3/t31?,34-,44?/m0/s1.

What are the key properties of benzhydryl (6S)-7-(N-acetylanilino)-5,8-dioxo-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S)-7-(N-acetylanilino)-5,8-dioxo-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 603.70 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-7-(N-acetylanilino)-5,8-dioxo-3-(2-pyridin-2-ylethenyl)-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70521461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).