(7-cyano-2,2-dioxo-5-pentyl-8-propan-2-yl-3-oxa-2λ6-thia-1-azabicyclo[5.1.0]octan-6-yl) acetate

C16H26N2O5S — CID 123611562

IUPAC(7-cyano-2,2-dioxo-5-pentyl-8-propan-2-yl-3-oxa-2λ6-thia-1-azabicyclo[5.1.0]octan-6-yl) acetate
SMILESCCCCCC1COS(=O)(=O)N2C(C(C)C)C2(C#N)C1OC(C)=O
InChIInChI=1S/C16H26N2O5S/c1-5-6-7-8-13-9-22-24(20,21)18-14(11(2)3)16(18,10-17)15(13)23-12(4)19/h11,13-15H,5-9H2,1-4H3
InChIKeyOEBSQGKYUWQADR-UHFFFAOYSA-N
MW358.46 g/mol
LogP1.99
Rot. Bonds6

About (7-cyano-2,2-dioxo-5-pentyl-8-propan-2-yl-3-oxa-2λ6-thia-1-azabicyclo[5.1.0]octan-6-yl) acetate

(7-cyano-2,2-dioxo-5-pentyl-8-propan-2-yl-3-oxa-2λ6-thia-1-azabicyclo[5.1.0]octan-6-yl) acetate (PubChem CID 123611562) has the molecular formula C16H26N2O5S and a molecular weight of 358.46 g/mol. Its IUPAC name is (7-cyano-2,2-dioxo-5-pentyl-8-propan-2-yl-3-oxa-2λ6-thia-1-azabicyclo[5.1.0]octan-6-yl) acetate.

Molecular Properties

Compound Name(7-cyano-2,2-dioxo-5-pentyl-8-propan-2-yl-3-oxa-2λ6-thia-1-azabicyclo[5.1.0]octan-6-yl) acetate
PubChem CID123611562
Molecular FormulaC16H26N2O5S
Molecular Weight358.46 g/mol
Exact Mass358.16
IUPAC Name(7-cyano-2,2-dioxo-5-pentyl-8-propan-2-yl-3-oxa-2λ6-thia-1-azabicyclo[5.1.0]octan-6-yl) acetate
SMILESCCCCCC1COS(=O)(=O)N2C(C(C)C)C2(C#N)C1OC(C)=O
InChIInChI=1S/C16H26N2O5S/c1-5-6-7-8-13-9-22-24(20,21)18-14(11(2)3)16(18,10-17)15(13)23-12(4)19/h11,13-15H,5-9H2,1-4H3
InChIKeyOEBSQGKYUWQADR-UHFFFAOYSA-N
XLogP1.99
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-cyano-2,2-dioxo-5-pentyl-8-propan-2-yl-3-oxa-2λ6-thia-1-azabicyclo[5.1.0]octan-6-yl) acetate?
The IUPAC name of (7-cyano-2,2-dioxo-5-pentyl-8-propan-2-yl-3-oxa-2λ6-thia-1-azabicyclo[5.1.0]octan-6-yl) acetate (CID 123611562) is (7-cyano-2,2-dioxo-5-pentyl-8-propan-2-yl-3-oxa-2λ6-thia-1-azabicyclo[5.1.0]octan-6-yl) acetate.
What is the SMILES notation for (7-cyano-2,2-dioxo-5-pentyl-8-propan-2-yl-3-oxa-2λ6-thia-1-azabicyclo[5.1.0]octan-6-yl) acetate?
The canonical SMILES for (7-cyano-2,2-dioxo-5-pentyl-8-propan-2-yl-3-oxa-2λ6-thia-1-azabicyclo[5.1.0]octan-6-yl) acetate is CCCCCC1COS(=O)(=O)N2C(C(C)C)C2(C#N)C1OC(C)=O.
What is the InChIKey of (7-cyano-2,2-dioxo-5-pentyl-8-propan-2-yl-3-oxa-2λ6-thia-1-azabicyclo[5.1.0]octan-6-yl) acetate?
The InChIKey is OEBSQGKYUWQADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O5S/c1-5-6-7-8-13-9-22-24(20,21)18-14(11(2)3)16(18,10-17)15(13)23-12(4)19/h11,13-15H,5-9H2,1-4H3.
What are the key properties of (7-cyano-2,2-dioxo-5-pentyl-8-propan-2-yl-3-oxa-2λ6-thia-1-azabicyclo[5.1.0]octan-6-yl) acetate?
(7-cyano-2,2-dioxo-5-pentyl-8-propan-2-yl-3-oxa-2λ6-thia-1-azabicyclo[5.1.0]octan-6-yl) acetate has a molecular weight of 358.46 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-cyano-2,2-dioxo-5-pentyl-8-propan-2-yl-3-oxa-2λ6-thia-1-azabicyclo[5.1.0]octan-6-yl) acetate is sourced from PubChem (CID 123611562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).