11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl propanoate

C18H30N2O3S — CID 169034317

IUPAC11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl propanoate
SMILESCCC(=O)OCCCCCCCCCCCn1ccc(=O)[nH]c1=S
InChIInChI=1S/C18H30N2O3S/c1-2-17(22)23-15-11-9-7-5-3-4-6-8-10-13-20-14-12-16(21)19-18(20)24/h12,14H,2-11,13,15H2,1H3,(H,19,21,24)
InChIKeyWGELVBZINFSHQG-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.37
Rot. Bonds13

About 11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl propanoate

11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl propanoate (PubChem CID 169034317) has the molecular formula C18H30N2O3S and a molecular weight of 354.52 g/mol. Its IUPAC name is 11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl propanoate.

Molecular Properties

Compound Name11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl propanoate
PubChem CID169034317
Molecular FormulaC18H30N2O3S
Molecular Weight354.52 g/mol
Exact Mass354.20
IUPAC Name11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl propanoate
SMILESCCC(=O)OCCCCCCCCCCCn1ccc(=O)[nH]c1=S
InChIInChI=1S/C18H30N2O3S/c1-2-17(22)23-15-11-9-7-5-3-4-6-8-10-13-20-14-12-16(21)19-18(20)24/h12,14H,2-11,13,15H2,1H3,(H,19,21,24)
InChIKeyWGELVBZINFSHQG-UHFFFAOYSA-N
XLogP4.37
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(2,4-dioxopyrimidin-1-yl)octyl propanoate
CID 169034530
11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl 4-methyl-2-propan-2-ylpentanoate
CID 170125456
ethyl 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propanoate
CID 62402562
8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate
CID 166946624
6-(2,4-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate
CID 170124459
14-propanoyloxytetradecyl propanoate
CID 100931915
12-[2,4-bis(sulfanylidene)pyrimidin-1-yl]dodecyl 4-methyl-2-propan-2-ylpentanoate
CID 170125489
8-[3-(2,4-dioxopyrimidin-1-yl)propyl-(8-octoxy-8-oxooctyl)amino]octanoic acid
CID 174320844
6-(2,4-dioxopyrimidin-1-yl)hexyl 2,4-dimethylcyclopentane-1-carboxylate
CID 166946687
1-(7-ethyl-9-methyl-7-phenyldecyl)-2-sulfanylidenepyrimidin-4-one
CID 170125575
2-sulfanylidene-1-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 63227934
6-(3-ethyl-4-oxo-2-sulfanylidenepyrimidin-1-yl)hexyl prop-2-enoate
CID 169034529

Frequently Asked Questions

What is the IUPAC name of 11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl propanoate?
The IUPAC name of 11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl propanoate (CID 169034317) is 11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl propanoate.
What is the SMILES notation for 11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl propanoate?
The canonical SMILES for 11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl propanoate is CCC(=O)OCCCCCCCCCCCn1ccc(=O)[nH]c1=S.
What is the InChIKey of 11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl propanoate?
The InChIKey is WGELVBZINFSHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3S/c1-2-17(22)23-15-11-9-7-5-3-4-6-8-10-13-20-14-12-16(21)19-18(20)24/h12,14H,2-11,13,15H2,1H3,(H,19,21,24).
What are the key properties of 11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl propanoate?
11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl propanoate has a molecular weight of 354.52 g/mol, XLogP of 4.37, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl propanoate is sourced from PubChem (CID 169034317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).