methyl (6R)-7-benzamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C16H18N2O5S — CID 70500627

IUPACmethyl (6R)-7-benzamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCOC(=O)C1(C)CN2C(=O)C(NC(=O)c3ccccc3)[C@H]2S(=O)C1
InChIInChI=1S/C16H18N2O5S/c1-16(15(21)23-2)8-18-13(20)11(14(18)24(22)9-16)17-12(19)10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3,(H,17,19)/t11?,14-,16?,24?/m1/s1
InChIKeyZCHYPEGHVQEGKN-SPXWCKEPSA-N
MW350.40 g/mol
LogP-0.11
Rot. Bonds3

About methyl (6R)-7-benzamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

methyl (6R)-7-benzamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 70500627) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is methyl (6R)-7-benzamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-7-benzamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
PubChem CID70500627
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Namemethyl (6R)-7-benzamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
SMILESCOC(=O)C1(C)CN2C(=O)C(NC(=O)c3ccccc3)[C@H]2S(=O)C1
InChIInChI=1S/C16H18N2O5S/c1-16(15(21)23-2)8-18-13(20)11(14(18)24(22)9-16)17-12(19)10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3,(H,17,19)/t11?,14-,16?,24?/m1/s1
InChIKeyZCHYPEGHVQEGKN-SPXWCKEPSA-N
XLogP-0.11
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (6R)-7-benzamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-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

(6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70463386
trimethylsilyl (6R)-7-benzamido-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70463852
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70597250
(6R)-7-benzamido-4-bromo-3-(bromomethyl)-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 70463173
benzhydryl (2S,4S,5R,6R)-6-benzamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 56609994
(4-nitrophenyl)methyl (3R,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139675474
(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 170455552
N-(2-benzamidocyclobutyl)benzamide
CID 58037122
(2S,5R)-6-benzamido-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70516242
N-(3-methoxy-2,2-dimethylcyclobutyl)benzamide
CID 113252924
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
methyl 2-benzoyl-4-methyl-2-azabicyclo[2.1.1]hexane-1-carboxylate
CID 139095289

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-7-benzamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The IUPAC name of methyl (6R)-7-benzamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 70500627) is methyl (6R)-7-benzamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.
What is the SMILES notation for methyl (6R)-7-benzamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The canonical SMILES for methyl (6R)-7-benzamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is COC(=O)C1(C)CN2C(=O)C(NC(=O)c3ccccc3)[C@H]2S(=O)C1.
What is the InChIKey of methyl (6R)-7-benzamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
The InChIKey is ZCHYPEGHVQEGKN-SPXWCKEPSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-16(15(21)23-2)8-18-13(20)11(14(18)24(22)9-16)17-12(19)10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3,(H,17,19)/t11?,14-,16?,24?/m1/s1.
What are the key properties of methyl (6R)-7-benzamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?
methyl (6R)-7-benzamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 350.40 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-7-benzamido-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 70500627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).