7-(12-butan-2-yloxydodecoxy)-3-thiophen-3-ylpyrano[3,2-c]pyridin-2-one

C28H39NO4S — CID 162357076

IUPAC7-(12-butan-2-yloxydodecoxy)-3-thiophen-3-ylpyrano[3,2-c]pyridin-2-one
SMILESCCC(C)OCCCCCCCCCCCCOc1cc2oc(=O)c(-c3ccsc3)cc2cn1
InChIInChI=1S/C28H39NO4S/c1-3-22(2)31-15-12-10-8-6-4-5-7-9-11-13-16-32-27-19-26-24(20-29-27)18-25(28(30)33-26)23-14-17-34-21-23/h14,17-22H,3-13,15-16H2,1-2H3
InChIKeyYHCBNMXGSONLPA-UHFFFAOYSA-N
MW485.69 g/mol
LogP8.01
Rot. Bonds17

About 7-(12-butan-2-yloxydodecoxy)-3-thiophen-3-ylpyrano[3,2-c]pyridin-2-one

7-(12-butan-2-yloxydodecoxy)-3-thiophen-3-ylpyrano[3,2-c]pyridin-2-one (PubChem CID 162357076) has the molecular formula C28H39NO4S and a molecular weight of 485.69 g/mol. Its IUPAC name is 7-(12-butan-2-yloxydodecoxy)-3-thiophen-3-ylpyrano[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name7-(12-butan-2-yloxydodecoxy)-3-thiophen-3-ylpyrano[3,2-c]pyridin-2-one
PubChem CID162357076
Molecular FormulaC28H39NO4S
Molecular Weight485.69 g/mol
Exact Mass485.26
IUPAC Name7-(12-butan-2-yloxydodecoxy)-3-thiophen-3-ylpyrano[3,2-c]pyridin-2-one
SMILESCCC(C)OCCCCCCCCCCCCOc1cc2oc(=O)c(-c3ccsc3)cc2cn1
InChIInChI=1S/C28H39NO4S/c1-3-22(2)31-15-12-10-8-6-4-5-7-9-11-13-16-32-27-19-26-24(20-29-27)18-25(28(30)33-26)23-14-17-34-21-23/h14,17-22H,3-13,15-16H2,1-2H3
InChIKeyYHCBNMXGSONLPA-UHFFFAOYSA-N
XLogP8.01
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.69
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(8-butan-2-yloxyoctoxy)-3-[4-(trifluoromethoxy)phenyl]pyrano[2,3-c]pyridin-2-one
CID 162356784
12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl 2-methylbutanoate
CID 162356886
3-phenyl-7-[10-(2,3,5,5-tetramethylhexan-2-ylsulfonyl)decoxy]pyrano[3,2-c]pyridin-2-one
CID 166860481
9-[2-oxo-3-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-6-yl]oxynonyl 2-methylbutanoate
CID 162356962
12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl prop-2-enoate
CID 162356742
10-[2-oxo-3-[2-(trifluoromethyl)phenyl]pyrano[3,2-c]pyridin-7-yl]oxydecyl 2-methylpropanoate
CID 168824222
2-[2-[2-[3-[4-ethyl-3-(trifluoromethoxy)phenyl]-2-oxopyrano[2,3-c]pyridin-6-yl]oxyethoxy]ethoxy]ethyl 2-methylbutanoate
CID 162356885
7-[2-[2-(2-ethenoxyethylsulfanyl)ethylsulfanyl]ethoxy]-3-(2-ethyl-4-pentylphenyl)pyrano[3,2-c]pyridin-2-one
CID 168824163
7-[3-(2-methylphenyl)-2-oxopyrano[2,3-c]pyridin-6-yl]oxyheptyl 2-methylprop-2-enoate
CID 162356805
3-(3,5-difluorophenyl)-7-(10-ethoxydecoxy)pyrano[2,3-b]pyridin-2-one
CID 168824149
9-[3-(2-fluorophenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]oxynonyl 2-methylbutanoate
CID 162356915
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414

Frequently Asked Questions

What is the IUPAC name of 7-(12-butan-2-yloxydodecoxy)-3-thiophen-3-ylpyrano[3,2-c]pyridin-2-one?
The IUPAC name of 7-(12-butan-2-yloxydodecoxy)-3-thiophen-3-ylpyrano[3,2-c]pyridin-2-one (CID 162357076) is 7-(12-butan-2-yloxydodecoxy)-3-thiophen-3-ylpyrano[3,2-c]pyridin-2-one.
What is the SMILES notation for 7-(12-butan-2-yloxydodecoxy)-3-thiophen-3-ylpyrano[3,2-c]pyridin-2-one?
The canonical SMILES for 7-(12-butan-2-yloxydodecoxy)-3-thiophen-3-ylpyrano[3,2-c]pyridin-2-one is CCC(C)OCCCCCCCCCCCCOc1cc2oc(=O)c(-c3ccsc3)cc2cn1.
What is the InChIKey of 7-(12-butan-2-yloxydodecoxy)-3-thiophen-3-ylpyrano[3,2-c]pyridin-2-one?
The InChIKey is YHCBNMXGSONLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO4S/c1-3-22(2)31-15-12-10-8-6-4-5-7-9-11-13-16-32-27-19-26-24(20-29-27)18-25(28(30)33-26)23-14-17-34-21-23/h14,17-22H,3-13,15-16H2,1-2H3.
What are the key properties of 7-(12-butan-2-yloxydodecoxy)-3-thiophen-3-ylpyrano[3,2-c]pyridin-2-one?
7-(12-butan-2-yloxydodecoxy)-3-thiophen-3-ylpyrano[3,2-c]pyridin-2-one has a molecular weight of 485.69 g/mol, XLogP of 8.01, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(12-butan-2-yloxydodecoxy)-3-thiophen-3-ylpyrano[3,2-c]pyridin-2-one is sourced from PubChem (CID 162357076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).