(4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

C24H24N2O5S — CID 10671346

IUPAC(4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC=C1CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C24H24N2O5S/c1-15-14-32-23-20(25-19(27)12-16-6-4-3-5-7-16)22(28)26(23)21(15)24(29)31-13-17-8-10-18(30-2)11-9-17/h3-11,20-21,23H,1,12-14H2,2H3,(H,25,27)/t20-,21?,23-/m1/s1
InChIKeyOBWWNEFAZWSNIS-RAMXQINQSA-N
MW452.53 g/mol
LogP2.31
Rot. Bonds7

About (4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 10671346) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID10671346
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name(4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESC=C1CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)OCc1ccc(OC)cc1
InChIInChI=1S/C24H24N2O5S/c1-15-14-32-23-20(25-19(27)12-16-6-4-3-5-7-16)22(28)26(23)21(15)24(29)31-13-17-8-10-18(30-2)11-9-17/h3-11,20-21,23H,1,12-14H2,2H3,(H,25,27)/t20-,21?,23-/m1/s1
InChIKeyOBWWNEFAZWSNIS-RAMXQINQSA-N
XLogP2.31
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate with MolForge

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Related Compounds

(4-methoxyphenyl)methyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 85314793
(4-nitrophenyl)methyl (2R,6R,7R)-3-methylidene-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 13264490
(4-methoxyphenyl)methyl (6R,7R)-3-ethenyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14660103
(4-methoxyphenyl)methyl (2S,4S,5S,6R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 98159171
(4-methoxyphenyl)methyl (6S,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70615323
(4-methoxyphenyl)methyl (6S)-7-benzamido-3-formyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 22796440
(4-methoxyphenyl)methyl (6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-propa-1,2-dienyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 100982921
(4-methoxyphenyl)methyl (6S,7R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22838419
(4-methoxyphenyl)methyl (6S,7R)-7-[[2-[[(2-chloroacetyl)amino]-(1,3-thiazol-4-yl)methoxy]iminoacetyl]amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 87970031
(4-methoxyphenyl)methyl (6S)-7-[(2-chloroacetyl)amino]-7-methoxy-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22798930
(4-methoxyphenyl)methyl (6S)-7-amino-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate;4-methylbenzenesulfonic acid
CID 22790809
(4-nitrophenyl)methyl (6R)-3-bromo-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70406018

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 10671346) is (4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is C=C1CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)OCc1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is OBWWNEFAZWSNIS-RAMXQINQSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-15-14-32-23-20(25-19(27)12-16-6-4-3-5-7-16)22(28)26(23)21(15)24(29)31-13-17-8-10-18(30-2)11-9-17/h3-11,20-21,23H,1,12-14H2,2H3,(H,25,27)/t20-,21?,23-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate?
(4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6R,7R)-3-methylidene-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 10671346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).