methyl 3-methyl-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C18H19NO4S — CID 159717547

IUPACmethyl 3-methyl-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(C)CSC2C(CC(=O)Cc3ccccc3)C(=O)N12
InChIInChI=1S/C18H19NO4S/c1-11-10-24-17-14(16(21)19(17)15(11)18(22)23-2)9-13(20)8-12-6-4-3-5-7-12/h3-7,14,17H,8-10H2,1-2H3
InChIKeyUZYZFRIDTJHIKI-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.17
Rot. Bonds5

About methyl 3-methyl-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl 3-methyl-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 159717547) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl 3-methyl-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID159717547
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl 3-methyl-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(C)CSC2C(CC(=O)Cc3ccccc3)C(=O)N12
InChIInChI=1S/C18H19NO4S/c1-11-10-24-17-14(16(21)19(17)15(11)18(22)23-2)9-13(20)8-12-6-4-3-5-7-12/h3-7,14,17H,8-10H2,1-2H3
InChIKeyUZYZFRIDTJHIKI-UHFFFAOYSA-N
XLogP2.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-methyl-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(6R,7R)-2-acetyl-3-(chloromethyl)-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 159252796
methoxymethylbenzene;methyl (6R,7R)-7-formamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 142189010
benzhydryl (6R,7R)-3-(iodomethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 158350547
[4-(hydroxymethyl)phenyl]methyl 3-(chloromethyl)-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 162293861
methyl (6R,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12784164
(6R,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 6575409
(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
benzyl (6R,7R)-3-methyl-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 25011656
ethyl (6R,7R)-3-methyl-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 134974651
methyl (6S,7R)-7-acetamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54051435
methyl (6R)-3-benzyl-8-oxo-7-(tritylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131710044
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 methyl 3-methyl-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of methyl 3-methyl-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 159717547) is methyl 3-methyl-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl 3-methyl-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1=C(C)CSC2C(CC(=O)Cc3ccccc3)C(=O)N12.
What is the InChIKey of methyl 3-methyl-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is UZYZFRIDTJHIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-11-10-24-17-14(16(21)19(17)15(11)18(22)23-2)9-13(20)8-12-6-4-3-5-7-12/h3-7,14,17H,8-10H2,1-2H3.
What are the key properties of methyl 3-methyl-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
methyl 3-methyl-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-8-oxo-7-(2-oxo-3-phenylpropyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 159717547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).