benzhydryl (6S)-3-(acetyloxymethyl)-5,8-dioxo-4-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C30H24N2O8S2 — CID 88730107

About benzhydryl (6S)-3-(acetyloxymethyl)-5,8-dioxo-4-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S)-3-(acetyloxymethyl)-5,8-dioxo-4-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88730107) has the molecular formula C30H24N2O8S2 and a molecular weight of 604.66 g/mol. Its IUPAC name is benzhydryl (6S)-3-(acetyloxymethyl)-5,8-dioxo-4-(oxomethylidene)-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-(acetyloxymethyl)-5,8-dioxo-4-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88730107
• Molecular Formula: C30H24N2O8S2
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.10
• IUPAC Name: benzhydryl (6S)-3-(acetyloxymethyl)-5,8-dioxo-4-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3cccs3)[C@@H]2S(=O)C1=C=O
• InChI: InChI=1S/C30H24N2O8S2/c1-18(34)39-17-22-23(16-33)42(38)29-25(31-24(35)15-21-13-8-14-41-21)28(36)32(29)26(22)30(37)40-27(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,25,27,29H,15,17H2,1H3,(H,31,35)/t25?,29-,42?/m0/s1
• InChIKey: PFQYZLIRFXMKTJ-SJKOUEKISA-N
• XLogP: 2.57
• TPSA: 136.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S)-3-(acetyloxymethyl)-5,8-dioxo-4-(oxomethylidene)-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-(acetyloxymethyl)-5,8-dioxo-4-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88730107) is benzhydryl (6S)-3-(acetyloxymethyl)-5,8-dioxo-4-(oxomethylidene)-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-(acetyloxymethyl)-5,8-dioxo-4-(oxomethylidene)-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-(acetyloxymethyl)-5,8-dioxo-4-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(NC(=O)Cc3cccs3)[C@@H]2S(=O)C1=C=O.

What is the InChIKey of benzhydryl (6S)-3-(acetyloxymethyl)-5,8-dioxo-4-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PFQYZLIRFXMKTJ-SJKOUEKISA-N. The full InChI is InChI=1S/C30H24N2O8S2/c1-18(34)39-17-22-23(16-33)42(38)29-25(31-24(35)15-21-13-8-14-41-21)28(36)32(29)26(22)30(37)40-27(19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-14,25,27,29H,15,17H2,1H3,(H,31,35)/t25?,29-,42?/m0/s1.

What are the key properties of benzhydryl (6S)-3-(acetyloxymethyl)-5,8-dioxo-4-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S)-3-(acetyloxymethyl)-5,8-dioxo-4-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 604.66 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S)-3-(acetyloxymethyl)-5,8-dioxo-4-(oxomethylidene)-7-[(2-thiophen-2-ylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88730107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).