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

C19H21ClN2O5S — CID 155528360

IUPACpropyl (6R,7R)-7-[[2-(4-chlorophenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)COc3ccc(Cl)cc3)C(=O)N12
InChIInChI=1S/C19H21ClN2O5S/c1-3-8-26-19(25)16-11(2)10-28-18-15(17(24)22(16)18)21-14(23)9-27-13-6-4-12(20)5-7-13/h4-7,15,18H,3,8-10H2,1-2H3,(H,21,23)/t15-,18-/m1/s1
InChIKeySCNPPVPVIKICOJ-CRAIPNDOSA-N
MW424.91 g/mol
LogP2.35
Rot. Bonds7

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

propyl (6R,7R)-7-[[2-(4-chlorophenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 155528360) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is propyl (6R,7R)-7-[[2-(4-chlorophenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namepropyl (6R,7R)-7-[[2-(4-chlorophenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID155528360
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Namepropyl (6R,7R)-7-[[2-(4-chlorophenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)COc3ccc(Cl)cc3)C(=O)N12
InChIInChI=1S/C19H21ClN2O5S/c1-3-8-26-19(25)16-11(2)10-28-18-15(17(24)22(16)18)21-14(23)9-27-13-6-4-12(20)5-7-13/h4-7,15,18H,3,8-10H2,1-2H3,(H,21,23)/t15-,18-/m1/s1
InChIKeySCNPPVPVIKICOJ-CRAIPNDOSA-N
XLogP2.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propyl (6R,7R)-7-[[2-(4-chlorophenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (6R,7R)-7-[[2-(4-chlorophenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90148169
butyl (6R,7R)-7-[3-(4-chlorophenyl)propanoylamino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 155556100
propyl (6R,7R)-7-(methoxycarbonylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 140900038
(4-nitrophenyl)methyl (6S)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54438019
(6S)-7-[[2-[[1-amino-2-(4-chlorophenoxy)ethylidene]amino]acetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54143413
acetyloxymethyl (6R)-3-hydroxy-8-oxo-7-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154414307
(6S)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54263244
(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
benzhydryl (6R)-3-ethyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14608925
(6S,7S)-3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825961
methyl (6S,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54394615
methyl (6R)-3-methyl-7-[(2-methylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70638902

Frequently Asked Questions

What is the IUPAC name of propyl (6R,7R)-7-[[2-(4-chlorophenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of propyl (6R,7R)-7-[[2-(4-chlorophenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 155528360) is propyl (6R,7R)-7-[[2-(4-chlorophenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for propyl (6R,7R)-7-[[2-(4-chlorophenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for propyl (6R,7R)-7-[[2-(4-chlorophenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)COc3ccc(Cl)cc3)C(=O)N12.
What is the InChIKey of propyl (6R,7R)-7-[[2-(4-chlorophenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is SCNPPVPVIKICOJ-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-3-8-26-19(25)16-11(2)10-28-18-15(17(24)22(16)18)21-14(23)9-27-13-6-4-12(20)5-7-13/h4-7,15,18H,3,8-10H2,1-2H3,(H,21,23)/t15-,18-/m1/s1.
What are the key properties of propyl (6R,7R)-7-[[2-(4-chlorophenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
propyl (6R,7R)-7-[[2-(4-chlorophenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 424.91 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (6R,7R)-7-[[2-(4-chlorophenoxy)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 155528360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).