2-O-benzhydryl 3-O-(2-bromoethyl) (6S)-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate

C29H24BrNO6S2 — CID 54229712

IUPAC2-O-benzhydryl 3-O-(2-bromoethyl) (6S)-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
SMILESO=C(OCCBr)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(C(=O)Cc3cccs3)[C@@H]2SC1
InChIInChI=1S/C29H24BrNO6S2/c30-13-14-36-28(34)21-17-39-27-23(22(32)16-20-12-7-15-38-20)26(33)31(27)24(21)29(35)37-25(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-12,15,23,25,27H,13-14,16-17H2/t23?,27-/m0/s1
InChIKeyQIJNRGYCRCPKEE-JVHFYALYSA-N
MW626.55 g/mol
LogP4.92
Rot. Bonds10

About 2-O-benzhydryl 3-O-(2-bromoethyl) (6S)-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate

2-O-benzhydryl 3-O-(2-bromoethyl) (6S)-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate (PubChem CID 54229712) has the molecular formula C29H24BrNO6S2 and a molecular weight of 626.55 g/mol. Its IUPAC name is 2-O-benzhydryl 3-O-(2-bromoethyl) (6S)-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzhydryl 3-O-(2-bromoethyl) (6S)-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
PubChem CID54229712
Molecular FormulaC29H24BrNO6S2
Molecular Weight626.55 g/mol
Exact Mass625.02
IUPAC Name2-O-benzhydryl 3-O-(2-bromoethyl) (6S)-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
SMILESO=C(OCCBr)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(C(=O)Cc3cccs3)[C@@H]2SC1
InChIInChI=1S/C29H24BrNO6S2/c30-13-14-36-28(34)21-17-39-27-23(22(32)16-20-12-7-15-38-20)26(33)31(27)24(21)29(35)37-25(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-12,15,23,25,27H,13-14,16-17H2/t23?,27-/m0/s1
InChIKeyQIJNRGYCRCPKEE-JVHFYALYSA-N
XLogP4.92
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.55
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-O-benzhydryl 3-O-(2-bromoethyl) (6S)-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate with MolForge

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Related Compounds

2-O-benzhydryl 3-O-propyl (6R)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 131710156
benzhydryl (6R)-8-oxo-3-propanoylperoxycarbonyl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88818870
benzhydryl (6S,7R)-3-(bromomethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57254863
dibenzhydryl (6S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate
CID 54206734
benzhydryl (6R,7R)-4-amino-8-oxo-7-(2-phenylacetyl)-3-(thiophen-2-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131709944
benzhydryl (6S)-8-oxo-3-pyrrolidin-1-yl-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54083715
benzhydryl (6R)-3-(acetyloxymethyl)-7-[hydroxy-(2-thiophen-2-ylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88683829
benzhydryl (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54508602
benzhydryl (6R)-7-amino-8-oxo-3-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70636067
benzhydryl (6S,7R)-3-(2-methylpropanoyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 57312002
benzhydryl (6R)-3-(methoxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70635455
benzhydryl (6S)-3-(methoxycarbonylamino)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54336506

Frequently Asked Questions

What is the IUPAC name of 2-O-benzhydryl 3-O-(2-bromoethyl) (6S)-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?
The IUPAC name of 2-O-benzhydryl 3-O-(2-bromoethyl) (6S)-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate (CID 54229712) is 2-O-benzhydryl 3-O-(2-bromoethyl) (6S)-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzhydryl 3-O-(2-bromoethyl) (6S)-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzhydryl 3-O-(2-bromoethyl) (6S)-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate is O=C(OCCBr)C1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(C(=O)Cc3cccs3)[C@@H]2SC1.
What is the InChIKey of 2-O-benzhydryl 3-O-(2-bromoethyl) (6S)-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?
The InChIKey is QIJNRGYCRCPKEE-JVHFYALYSA-N. The full InChI is InChI=1S/C29H24BrNO6S2/c30-13-14-36-28(34)21-17-39-27-23(22(32)16-20-12-7-15-38-20)26(33)31(27)24(21)29(35)37-25(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-12,15,23,25,27H,13-14,16-17H2/t23?,27-/m0/s1.
What are the key properties of 2-O-benzhydryl 3-O-(2-bromoethyl) (6S)-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate?
2-O-benzhydryl 3-O-(2-bromoethyl) (6S)-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate has a molecular weight of 626.55 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzhydryl 3-O-(2-bromoethyl) (6S)-8-oxo-7-(2-thiophen-2-ylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 54229712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).