ethyl 3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxylate

C14H17NO5S — CID 71071819

IUPACethyl 3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C12CC1CN(c1ccc(OC)cc1)S2(=O)=O
InChIInChI=1S/C14H17NO5S/c1-3-20-13(16)14-8-10(14)9-15(21(14,17)18)11-4-6-12(19-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyBXGVRQUVBBTEKO-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.17
Rot. Bonds4

About ethyl 3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxylate

ethyl 3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 71071819) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is ethyl 3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID71071819
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Nameethyl 3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxylate
SMILESCCOC(=O)C12CC1CN(c1ccc(OC)cc1)S2(=O)=O
InChIInChI=1S/C14H17NO5S/c1-3-20-13(16)14-8-10(14)9-15(21(14,17)18)11-4-6-12(19-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyBXGVRQUVBBTEKO-UHFFFAOYSA-N
XLogP1.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxylate with MolForge

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Related Compounds

(1S,5R)-N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782074
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
(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-methoxy-2-methylphenyl)-3-(4-methylphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782487
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,5S)-3-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125064098
(1R,5R)-N-(4-ethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782003
(1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063514
ethyl 2-[4,4-difluoro-1-(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]acetate
CID 102289818
(1R,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782164
diethyl 2-[1-(4-methoxyphenyl)ethenyl]cyclopropane-1,1-dicarboxylate
CID 101202202
diethyl (4aS,7aS)-7-(4-methoxyphenyl)-2,3,4,4a,5,7a-hexahydropyrano[2,3-b]pyrrole-6,6-dicarboxylate
CID 132918827

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of ethyl 3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxylate (CID 71071819) is ethyl 3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxylate is CCOC(=O)C12CC1CN(c1ccc(OC)cc1)S2(=O)=O.
What is the InChIKey of ethyl 3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is BXGVRQUVBBTEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-3-20-13(16)14-8-10(14)9-15(21(14,17)18)11-4-6-12(19-2)7-5-11/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxylate?
ethyl 3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 71071819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).