[2-(4-bromophenyl)-2-oxoethyl] (6S)-3-(acetyloxymethyl)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

C26H22BrClN2O7S — CID 22798008

IUPAC[2-(4-bromophenyl)-2-oxoethyl] (6S)-3-(acetyloxymethyl)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESCC(=O)OCC1=CS[C@H]2C(NC(=O)Cc3ccc(Cl)cc3)C(=O)N2C1C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C26H22BrClN2O7S/c1-14(31)36-11-17-13-38-25-22(29-21(33)10-15-2-8-19(28)9-3-15)24(34)30(25)23(17)26(35)37-12-20(32)16-4-6-18(27)7-5-16/h2-9,13,22-23,25H,10-12H2,1H3,(H,29,33)/t22?,23?,25-/m0/s1
InChIKeyAFALWHIPUUYTTB-RVMZIBIISA-N
MW621.89 g/mol
LogP3.29
Rot. Bonds9

About [2-(4-bromophenyl)-2-oxoethyl] (6S)-3-(acetyloxymethyl)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] (6S)-3-(acetyloxymethyl)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (PubChem CID 22798008) has the molecular formula C26H22BrClN2O7S and a molecular weight of 621.89 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] (6S)-3-(acetyloxymethyl)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] (6S)-3-(acetyloxymethyl)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
PubChem CID22798008
Molecular FormulaC26H22BrClN2O7S
Molecular Weight621.89 g/mol
Exact Mass620.00
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] (6S)-3-(acetyloxymethyl)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
SMILESCC(=O)OCC1=CS[C@H]2C(NC(=O)Cc3ccc(Cl)cc3)C(=O)N2C1C(=O)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C26H22BrClN2O7S/c1-14(31)36-11-17-13-38-25-22(29-21(33)10-15-2-8-19(28)9-3-15)24(34)30(25)23(17)26(35)37-12-20(32)16-4-6-18(27)7-5-16/h2-9,13,22-23,25H,10-12H2,1H3,(H,29,33)/t22?,23?,25-/m0/s1
InChIKeyAFALWHIPUUYTTB-RVMZIBIISA-N
XLogP3.29
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.89
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(4-bromophenyl)-2-oxoethyl] (6S)-3-(acetyloxymethyl)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (6S)-3-(acetyloxymethyl)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] (6S)-3-(acetyloxymethyl)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate (CID 22798008) is [2-(4-bromophenyl)-2-oxoethyl] (6S)-3-(acetyloxymethyl)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] (6S)-3-(acetyloxymethyl)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] (6S)-3-(acetyloxymethyl)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is CC(=O)OCC1=CS[C@H]2C(NC(=O)Cc3ccc(Cl)cc3)C(=O)N2C1C(=O)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] (6S)-3-(acetyloxymethyl)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
The InChIKey is AFALWHIPUUYTTB-RVMZIBIISA-N. The full InChI is InChI=1S/C26H22BrClN2O7S/c1-14(31)36-11-17-13-38-25-22(29-21(33)10-15-2-8-19(28)9-3-15)24(34)30(25)23(17)26(35)37-12-20(32)16-4-6-18(27)7-5-16/h2-9,13,22-23,25H,10-12H2,1H3,(H,29,33)/t22?,23?,25-/m0/s1.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] (6S)-3-(acetyloxymethyl)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] (6S)-3-(acetyloxymethyl)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate has a molecular weight of 621.89 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] (6S)-3-(acetyloxymethyl)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate is sourced from PubChem (CID 22798008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).