ethyl 2-[4-[[(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate

C22H24N2O7S — CID 100782089

IUPACethyl 2-[4-[[(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(NC(=O)[C@@]23C[C@@H]2CN(c2ccc(OC)cc2)S3(=O)=O)cc1
InChIInChI=1S/C22H24N2O7S/c1-3-30-20(25)14-31-19-8-4-16(5-9-19)23-21(26)22-12-15(22)13-24(32(22,27)28)17-6-10-18(29-2)11-7-17/h4-11,15H,3,12-14H2,1-2H3,(H,23,26)/t15-,22-/m1/s1
InChIKeyZGLSPGLIIPJDRE-IVZQSRNASA-N
MW460.51 g/mol
LogP2.18
Rot. Bonds8

About ethyl 2-[4-[[(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate

ethyl 2-[4-[[(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate (PubChem CID 100782089) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is ethyl 2-[4-[[(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate
PubChem CID100782089
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC Nameethyl 2-[4-[[(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(NC(=O)[C@@]23C[C@@H]2CN(c2ccc(OC)cc2)S3(=O)=O)cc1
InChIInChI=1S/C22H24N2O7S/c1-3-30-20(25)14-31-19-8-4-16(5-9-19)23-21(26)22-12-15(22)13-24(32(22,27)28)17-6-10-18(29-2)11-7-17/h4-11,15H,3,12-14H2,1-2H3,(H,23,26)/t15-,22-/m1/s1
InChIKeyZGLSPGLIIPJDRE-IVZQSRNASA-N
XLogP2.18
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[4-[[(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[4-[[(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate
CID 100782148
(1S,5R)-N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782074
(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-N-(4-propan-2-yloxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125064059
(1R,5R)-N-(4-ethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782003
ethyl 3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 71071819
(1R,5R)-N-(4-methoxy-2-methylphenyl)-3-(4-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782487
ethyl 2-[4-[[(5S)-5-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidine-5-carbonyl]amino]phenoxy]acetate
CID 100783577
(1R,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782164
(1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063514
(1S,5S)-3-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125064098
(1S,6S)-N-(4-methoxyphenyl)-3-methyl-2,2-dioxo-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide
CID 100784022
ethyl 2-[4-[[(6S)-2,6-dimethyl-1,1-dioxothiazinane-6-carbonyl]amino]phenoxy]acetate
CID 100783994

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate (CID 100782089) is ethyl 2-[4-[[(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate is CCOC(=O)COc1ccc(NC(=O)[C@@]23C[C@@H]2CN(c2ccc(OC)cc2)S3(=O)=O)cc1.
What is the InChIKey of ethyl 2-[4-[[(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate?
The InChIKey is ZGLSPGLIIPJDRE-IVZQSRNASA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-3-30-20(25)14-31-19-8-4-16(5-9-19)23-21(26)22-12-15(22)13-24(32(22,27)28)17-6-10-18(29-2)11-7-17/h4-11,15H,3,12-14H2,1-2H3,(H,23,26)/t15-,22-/m1/s1.
What are the key properties of ethyl 2-[4-[[(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate?
ethyl 2-[4-[[(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate has a molecular weight of 460.51 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate is sourced from PubChem (CID 100782089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).