benzyl (6R,7R)-7-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C24H24N2O6S — CID 90148321

IUPACbenzyl (6R,7R)-7-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(OCC(=O)N[C@@H]2C(=O)N3C(C(=O)OCc4ccccc4)=C(C)CS[C@H]23)cc1
InChIInChI=1S/C24H24N2O6S/c1-15-14-33-23-20(25-19(27)13-31-18-10-8-17(30-2)9-11-18)22(28)26(23)21(15)24(29)32-12-16-6-4-3-5-7-16/h3-11,20,23H,12-14H2,1-2H3,(H,25,27)/t20-,23-/m1/s1
InChIKeyOHJUFYYQTVFDGH-NFBKMPQASA-N
MW468.53 g/mol
LogP2.49
Rot. Bonds8

About benzyl (6R,7R)-7-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzyl (6R,7R)-7-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 90148321) has the molecular formula C24H24N2O6S and a molecular weight of 468.53 g/mol. Its IUPAC name is benzyl (6R,7R)-7-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (6R,7R)-7-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID90148321
Molecular FormulaC24H24N2O6S
Molecular Weight468.53 g/mol
Exact Mass468.14
IUPAC Namebenzyl (6R,7R)-7-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(OCC(=O)N[C@@H]2C(=O)N3C(C(=O)OCc4ccccc4)=C(C)CS[C@H]23)cc1
InChIInChI=1S/C24H24N2O6S/c1-15-14-33-23-20(25-19(27)13-31-18-10-8-17(30-2)9-11-18)22(28)26(23)21(15)24(29)32-12-16-6-4-3-5-7-16/h3-11,20,23H,12-14H2,1-2H3,(H,25,27)/t20-,23-/m1/s1
InChIKeyOHJUFYYQTVFDGH-NFBKMPQASA-N
XLogP2.49
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl (6R,7R)-7-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-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

Related Compounds

3-Chloro-8-oxo-7-[(phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 2955344
(phenylmethyl) (5R,6R)-3,3-dimethyl-7-oxidanylidene-6-(2-phenoxyethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 24747551
benzyl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 24819054
(4-methoxyphenyl)methyl (6R,7R)-3-(iodomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10962894
Propyl (6r,7r)-3-methyl-8-oxo-7-(2-phenoxyacetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 25011659
3-Methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 4624354
3-[(Acetyloxy)methyl]-8-oxo-7-[(phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 9887597
3-Methyl-7beta-phenoxyacetamidoceph-3-em-4-carboxylic acid
CID 11131827
4-methoxybenzyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrochloride (1:1)
CID 14032024
Benzhydryl penicillin V sulfoxide
CID 112090
SARS-CoV-2-IN-21
CID 14315410
3-[(Acetyloxy)methyl]-7-{[(4-fluorophenoxy)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 17022455

Frequently Asked Questions

What is the IUPAC name of benzyl (6R,7R)-7-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzyl (6R,7R)-7-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 90148321) is benzyl (6R,7R)-7-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzyl (6R,7R)-7-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzyl (6R,7R)-7-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(OCC(=O)N[C@@H]2C(=O)N3C(C(=O)OCc4ccccc4)=C(C)CS[C@H]23)cc1.
What is the InChIKey of benzyl (6R,7R)-7-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is OHJUFYYQTVFDGH-NFBKMPQASA-N. The full InChI is InChI=1S/C24H24N2O6S/c1-15-14-33-23-20(25-19(27)13-31-18-10-8-17(30-2)9-11-18)22(28)26(23)21(15)24(29)32-12-16-6-4-3-5-7-16/h3-11,20,23H,12-14H2,1-2H3,(H,25,27)/t20-,23-/m1/s1.
What are the key properties of benzyl (6R,7R)-7-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzyl (6R,7R)-7-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 468.53 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6R,7R)-7-[[2-(4-methoxyphenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 90148321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).