methyl 7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-(methylamino)-2-phenylacetyl chloride;methyl 3-chloro-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C33H34Cl3N5O8S2 — CID 54045386

About methyl 7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-(methylamino)-2-phenylacetyl chloride;methyl 3-chloro-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl 7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-(methylamino)-2-phenylacetyl chloride;methyl 3-chloro-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54045386) has the molecular formula C33H34Cl3N5O8S2 and a molecular weight of 799.15 g/mol. Its IUPAC name is methyl 7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-(methylamino)-2-phenylacetyl chloride;methyl 3-chloro-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-(methylamino)-2-phenylacetyl chloride;methyl 3-chloro-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54045386
• Molecular Formula: C33H34Cl3N5O8S2
• Molecular Weight: 799.15 g/mol
• Exact Mass: 797.09
• IUPAC Name: methyl 7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-(methylamino)-2-phenylacetyl chloride;methyl 3-chloro-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CNC(C(=O)Cl)c1ccccc1.COC(=O)C1=C(Cl)CSC2C(N)C(=O)N12.COC(=O)C1=C(Cl)CSC2C(NC(=O)Cc3ccccc3)C(=O)N12
• InChI: InChI=1S/C16H15ClN2O4S.C9H10ClNO.C8H9ClN2O3S/c1-23-16(22)13-10(17)8-24-15-12(14(21)19(13)15)18-11(20)7-9-5-3-2-4-6-9;1-11-8(9(10)12)7-5-3-2-4-6-7;1-14-8(13)5-3(9)2-15-7-4(10)6(12)11(5)7/h2-6,12,15H,7-8H2,1H3,(H,18,20);2-6,8,11H,1H3;4,7H,2,10H2,1H3
• InChIKey: LPERMQHNOMUAJE-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 177.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.15
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-(methylamino)-2-phenylacetyl chloride;methyl 3-chloro-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of methyl 7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-(methylamino)-2-phenylacetyl chloride;methyl 3-chloro-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54045386) is methyl 7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-(methylamino)-2-phenylacetyl chloride;methyl 3-chloro-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for methyl 7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-(methylamino)-2-phenylacetyl chloride;methyl 3-chloro-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for methyl 7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-(methylamino)-2-phenylacetyl chloride;methyl 3-chloro-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CNC(C(=O)Cl)c1ccccc1.COC(=O)C1=C(Cl)CSC2C(N)C(=O)N12.COC(=O)C1=C(Cl)CSC2C(NC(=O)Cc3ccccc3)C(=O)N12.

What is the InChIKey of methyl 7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-(methylamino)-2-phenylacetyl chloride;methyl 3-chloro-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LPERMQHNOMUAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4S.C9H10ClNO.C8H9ClN2O3S/c1-23-16(22)13-10(17)8-24-15-12(14(21)19(13)15)18-11(20)7-9-5-3-2-4-6-9;1-11-8(9(10)12)7-5-3-2-4-6-7;1-14-8(13)5-3(9)2-15-7-4(10)6(12)11(5)7/h2-6,12,15H,7-8H2,1H3,(H,18,20);2-6,8,11H,1H3;4,7H,2,10H2,1H3.

What are the key properties of methyl 7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-(methylamino)-2-phenylacetyl chloride;methyl 3-chloro-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

methyl 7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-(methylamino)-2-phenylacetyl chloride;methyl 3-chloro-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 799.15 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-amino-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;2-(methylamino)-2-phenylacetyl chloride;methyl 3-chloro-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54045386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).