benzhydryl (6S)-3-(hydroxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H24N2O6S2 — CID 22788882

About benzhydryl (6S)-3-(hydroxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-3-(hydroxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22788882) has the molecular formula C27H24N2O6S2 and a molecular weight of 536.63 g/mol. Its IUPAC name is benzhydryl (6S)-3-(hydroxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S)-3-(hydroxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 22788882
• Molecular Formula: C27H24N2O6S2
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.11
• IUPAC Name: benzhydryl (6S)-3-(hydroxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CO)CS(=O)[C@@H]12
• InChI: InChI=1S/C27H24N2O6S2/c30-15-19-16-37(34)26-22(28-21(31)14-20-12-7-13-36-20)25(32)29(26)23(19)27(33)35-24(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,22,24,26,30H,14-16H2,(H,28,31)/t22?,26-,37?/m0/s1
• InChIKey: TTWXMUZJPVLDLI-YOSCMGOESA-N
• XLogP: 2.29
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-3-(hydroxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S)-3-(hydroxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22788882) is benzhydryl (6S)-3-(hydroxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S)-3-(hydroxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S)-3-(hydroxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CO)CS(=O)[C@@H]12.

What is the InChIKey of benzhydryl (6S)-3-(hydroxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is TTWXMUZJPVLDLI-YOSCMGOESA-N. The full InChI is InChI=1S/C27H24N2O6S2/c30-15-19-16-37(34)26-22(28-21(31)14-20-12-7-13-36-20)25(32)29(26)23(19)27(33)35-24(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,22,24,26,30H,14-16H2,(H,28,31)/t22?,26-,37?/m0/s1.

What are the key properties of benzhydryl (6S)-3-(hydroxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S)-3-(hydroxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 536.63 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-3-(hydroxymethyl)-5,8-dioxo-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22788882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).