(4-methoxyphenyl)methyl (6S)-7-benzamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H19ClN2O5S — CID 22812546

IUPAC(4-methoxyphenyl)methyl (6S)-7-benzamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(Cl)CS[C@H]3C(NC(=O)c4ccccc4)C(=O)N23)cc1
InChIInChI=1S/C22H19ClN2O5S/c1-29-15-9-7-13(8-10-15)11-30-22(28)18-16(23)12-31-21-17(20(27)25(18)21)24-19(26)14-5-3-2-4-6-14/h2-10,17,21H,11-12H2,1H3,(H,24,26)/t17?,21-/m0/s1
InChIKeyVEZUGQIRUCGJDZ-LFABVHOISA-N
MW458.92 g/mol
LogP2.90
Rot. Bonds6

About (4-methoxyphenyl)methyl (6S)-7-benzamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6S)-7-benzamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22812546) has the molecular formula C22H19ClN2O5S and a molecular weight of 458.92 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6S)-7-benzamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (6S)-7-benzamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID22812546
Molecular FormulaC22H19ClN2O5S
Molecular Weight458.92 g/mol
Exact Mass458.07
IUPAC Name(4-methoxyphenyl)methyl (6S)-7-benzamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(Cl)CS[C@H]3C(NC(=O)c4ccccc4)C(=O)N23)cc1
InChIInChI=1S/C22H19ClN2O5S/c1-29-15-9-7-13(8-10-15)11-30-22(28)18-16(23)12-31-21-17(20(27)25(18)21)24-19(26)14-5-3-2-4-6-14/h2-10,17,21H,11-12H2,1H3,(H,24,26)/t17?,21-/m0/s1
InChIKeyVEZUGQIRUCGJDZ-LFABVHOISA-N
XLogP2.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-methoxyphenyl)methyl (6S)-7-benzamido-3-chloro-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

(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
2-[[(6R)-3-(methoxymethyl)-2-[(4-methoxyphenyl)methoxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid
CID 70633087
(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 (6R,7R)-3-[2-[4-(chloromethyl)phenyl]ethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 138517603
(4-methoxyphenyl)methyl (6S,7R)-3-[(E)-3-chloroprop-1-enyl]-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67583112
(4-methoxyphenyl)methyl (6S,7R)-3-[(E)-3-chloroprop-1-enyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67583102
methyl (6R)-7-benzamido-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69008958
(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 (6R,7R)-3-[(E)-3-iodoprop-1-enyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70103579
(4-methoxyphenyl)methyl (6S)-3-(chloromethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67918108
(4-methoxyphenyl)methyl 7-(dimethoxyphosphorylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13175911

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6S)-7-benzamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (6S)-7-benzamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22812546) is (4-methoxyphenyl)methyl (6S)-7-benzamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (6S)-7-benzamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (6S)-7-benzamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(Cl)CS[C@H]3C(NC(=O)c4ccccc4)C(=O)N23)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (6S)-7-benzamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is VEZUGQIRUCGJDZ-LFABVHOISA-N. The full InChI is InChI=1S/C22H19ClN2O5S/c1-29-15-9-7-13(8-10-15)11-30-22(28)18-16(23)12-31-21-17(20(27)25(18)21)24-19(26)14-5-3-2-4-6-14/h2-10,17,21H,11-12H2,1H3,(H,24,26)/t17?,21-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (6S)-7-benzamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(4-methoxyphenyl)methyl (6S)-7-benzamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 458.92 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (6S)-7-benzamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22812546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).