pentyl 2-[2-(4,5-dimethylfuran-2-yl)-4-oxo-1,3-thiazinan-3-yl]acetate

C17H25NO4S — CID 3792164

IUPACpentyl 2-[2-(4,5-dimethylfuran-2-yl)-4-oxo-1,3-thiazinan-3-yl]acetate
SMILESCCCCCOC(=O)CN1C(=O)CCSC1c1cc(C)c(C)o1
InChIInChI=1S/C17H25NO4S/c1-4-5-6-8-21-16(20)11-18-15(19)7-9-23-17(18)14-10-12(2)13(3)22-14/h10,17H,4-9,11H2,1-3H3
InChIKeyHMINMBUHVMZDFS-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.59
Rot. Bonds7

About pentyl 2-[2-(4,5-dimethylfuran-2-yl)-4-oxo-1,3-thiazinan-3-yl]acetate

pentyl 2-[2-(4,5-dimethylfuran-2-yl)-4-oxo-1,3-thiazinan-3-yl]acetate (PubChem CID 3792164) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is pentyl 2-[2-(4,5-dimethylfuran-2-yl)-4-oxo-1,3-thiazinan-3-yl]acetate.

Molecular Properties

Compound Namepentyl 2-[2-(4,5-dimethylfuran-2-yl)-4-oxo-1,3-thiazinan-3-yl]acetate
PubChem CID3792164
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Namepentyl 2-[2-(4,5-dimethylfuran-2-yl)-4-oxo-1,3-thiazinan-3-yl]acetate
SMILESCCCCCOC(=O)CN1C(=O)CCSC1c1cc(C)c(C)o1
InChIInChI=1S/C17H25NO4S/c1-4-5-6-8-21-16(20)11-18-15(19)7-9-23-17(18)14-10-12(2)13(3)22-14/h10,17H,4-9,11H2,1-3H3
InChIKeyHMINMBUHVMZDFS-UHFFFAOYSA-N
XLogP3.59
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 3856402
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CID 22737407
nonyl 2-(2-oxopyrrolidin-1-yl)acetate
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hexyl 2-(2,3,3-trimethyl-2H-indol-1-yl)acetate;hydrobromide
CID 173098178
3-butyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazinan-4-one
CID 3417661
butyl 2-(3-ethyl-4-oxopiperidin-1-yl)acetate
CID 114508947
undecyl 6-(2,5-dioxopyrrolidin-1-yl)hexanoate
CID 56837638
8-O-(2,5-dioxopyrrolidin-1-yl) 1-O-dodecyl octanedioate
CID 176740436
octyl 2-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfonylacetate
CID 71389193
pentyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
CID 3114107
hexyl 2-[2-oxo-3-(2-oxopyrrolidin-1-yl)azepan-1-yl]acetate
CID 101123348
pentyl 2-(5-amino-2-oxo-1-pyridinyl)acetate
CID 62814988

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[2-(4,5-dimethylfuran-2-yl)-4-oxo-1,3-thiazinan-3-yl]acetate?
The IUPAC name of pentyl 2-[2-(4,5-dimethylfuran-2-yl)-4-oxo-1,3-thiazinan-3-yl]acetate (CID 3792164) is pentyl 2-[2-(4,5-dimethylfuran-2-yl)-4-oxo-1,3-thiazinan-3-yl]acetate.
What is the SMILES notation for pentyl 2-[2-(4,5-dimethylfuran-2-yl)-4-oxo-1,3-thiazinan-3-yl]acetate?
The canonical SMILES for pentyl 2-[2-(4,5-dimethylfuran-2-yl)-4-oxo-1,3-thiazinan-3-yl]acetate is CCCCCOC(=O)CN1C(=O)CCSC1c1cc(C)c(C)o1.
What is the InChIKey of pentyl 2-[2-(4,5-dimethylfuran-2-yl)-4-oxo-1,3-thiazinan-3-yl]acetate?
The InChIKey is HMINMBUHVMZDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-4-5-6-8-21-16(20)11-18-15(19)7-9-23-17(18)14-10-12(2)13(3)22-14/h10,17H,4-9,11H2,1-3H3.
What are the key properties of pentyl 2-[2-(4,5-dimethylfuran-2-yl)-4-oxo-1,3-thiazinan-3-yl]acetate?
pentyl 2-[2-(4,5-dimethylfuran-2-yl)-4-oxo-1,3-thiazinan-3-yl]acetate has a molecular weight of 339.46 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[2-(4,5-dimethylfuran-2-yl)-4-oxo-1,3-thiazinan-3-yl]acetate is sourced from PubChem (CID 3792164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).