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

C24H23ClN2O5S — CID 70533266

IUPACbenzyl (4S,6S,7S)-7-[[2-(2-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO[C@H]1S[C@H]2[C@@H](NC(=O)Cc3ccccc3Cl)C(=O)N2C(C(=O)OCc2ccccc2)=C1C
InChIInChI=1S/C24H23ClN2O5S/c1-14-20(23(30)32-13-15-8-4-3-5-9-15)27-21(29)19(22(27)33-24(14)31-2)26-18(28)12-16-10-6-7-11-17(16)25/h3-11,19,22,24H,12-13H2,1-2H3,(H,26,28)/t19-,22-,24-/m0/s1
InChIKeyDMKAYYTWKFIJJB-APTRMMRNSA-N
MW486.98 g/mol
LogP3.27
Rot. Bonds7

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

benzyl (4S,6S,7S)-7-[[2-(2-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70533266) has the molecular formula C24H23ClN2O5S and a molecular weight of 486.98 g/mol. Its IUPAC name is benzyl (4S,6S,7S)-7-[[2-(2-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,6S,7S)-7-[[2-(2-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID70533266
Molecular FormulaC24H23ClN2O5S
Molecular Weight486.98 g/mol
Exact Mass486.10
IUPAC Namebenzyl (4S,6S,7S)-7-[[2-(2-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCO[C@H]1S[C@H]2[C@@H](NC(=O)Cc3ccccc3Cl)C(=O)N2C(C(=O)OCc2ccccc2)=C1C
InChIInChI=1S/C24H23ClN2O5S/c1-14-20(23(30)32-13-15-8-4-3-5-9-15)27-21(29)19(22(27)33-24(14)31-2)26-18(28)12-16-10-6-7-11-17(16)25/h3-11,19,22,24H,12-13H2,1-2H3,(H,26,28)/t19-,22-,24-/m0/s1
InChIKeyDMKAYYTWKFIJJB-APTRMMRNSA-N
XLogP3.27
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl (4S,6S,7S)-7-[[2-(2-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(4-methoxyphenyl)methyl (4S,6R,7S)-4-methoxy-7-[[2-[2-[(4-methoxyphenyl)methoxycarbonyl]phenyl]acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70532439
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57265891
benzhydryl (4S,6R,7S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12774965
benzhydryl (4S,6S,7S)-7-[[2-(4-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70532825
(4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-4-propan-2-ylidene-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate
CID 10649189
(4-methoxyphenyl)methyl (2S,7R,8S,10R,11R)-12-oxo-11-[(2-phenylacetyl)amino]-9-thia-13-azatetracyclo[6.6.0.02,7.010,13]tetradec-1(14)-ene-14-carboxylate
CID 10720712
(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,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 (6R,8R,9R)-10-oxo-5-phenyl-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate
CID 10697670
benzyl (6R,7R)-3-bromo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 100916446
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57051575
(4-methoxyphenyl)methyl (5R,6S,8R,9R)-5-cyclopropyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylate
CID 10720297

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,6S,7S)-7-[[2-(2-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of benzyl (4S,6S,7S)-7-[[2-(2-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70533266) is benzyl (4S,6S,7S)-7-[[2-(2-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for benzyl (4S,6S,7S)-7-[[2-(2-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for benzyl (4S,6S,7S)-7-[[2-(2-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO[C@H]1S[C@H]2[C@@H](NC(=O)Cc3ccccc3Cl)C(=O)N2C(C(=O)OCc2ccccc2)=C1C.
What is the InChIKey of benzyl (4S,6S,7S)-7-[[2-(2-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is DMKAYYTWKFIJJB-APTRMMRNSA-N. The full InChI is InChI=1S/C24H23ClN2O5S/c1-14-20(23(30)32-13-15-8-4-3-5-9-15)27-21(29)19(22(27)33-24(14)31-2)26-18(28)12-16-10-6-7-11-17(16)25/h3-11,19,22,24H,12-13H2,1-2H3,(H,26,28)/t19-,22-,24-/m0/s1.
What are the key properties of benzyl (4S,6S,7S)-7-[[2-(2-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
benzyl (4S,6S,7S)-7-[[2-(2-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 486.98 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,6S,7S)-7-[[2-(2-chlorophenyl)acetyl]amino]-4-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70533266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).