7-[2-[2-(2-ethenoxyethylsulfanyl)ethylsulfanyl]ethoxy]-3-(2-ethyl-4-pentylphenyl)pyrano[3,2-c]pyridin-2-one

C29H37NO4S2 — CID 168824163

IUPAC7-[2-[2-(2-ethenoxyethylsulfanyl)ethylsulfanyl]ethoxy]-3-(2-ethyl-4-pentylphenyl)pyrano[3,2-c]pyridin-2-one
SMILESC=COCCSCCSCCOc1cc2oc(=O)c(-c3ccc(CCCCC)cc3CC)cc2cn1
InChIInChI=1S/C29H37NO4S2/c1-4-7-8-9-22-10-11-25(23(5-2)18-22)26-19-24-21-30-28(20-27(24)34-29(26)31)33-13-15-36-17-16-35-14-12-32-6-3/h6,10-11,18-21H,3-5,7-9,12-17H2,1-2H3
InChIKeyNDGQPLAYAYXYCF-UHFFFAOYSA-N
MW527.75 g/mol
LogP7.16
Rot. Bonds17

About 7-[2-[2-(2-ethenoxyethylsulfanyl)ethylsulfanyl]ethoxy]-3-(2-ethyl-4-pentylphenyl)pyrano[3,2-c]pyridin-2-one

7-[2-[2-(2-ethenoxyethylsulfanyl)ethylsulfanyl]ethoxy]-3-(2-ethyl-4-pentylphenyl)pyrano[3,2-c]pyridin-2-one (PubChem CID 168824163) has the molecular formula C29H37NO4S2 and a molecular weight of 527.75 g/mol. Its IUPAC name is 7-[2-[2-(2-ethenoxyethylsulfanyl)ethylsulfanyl]ethoxy]-3-(2-ethyl-4-pentylphenyl)pyrano[3,2-c]pyridin-2-one.

Molecular Properties

Compound Name7-[2-[2-(2-ethenoxyethylsulfanyl)ethylsulfanyl]ethoxy]-3-(2-ethyl-4-pentylphenyl)pyrano[3,2-c]pyridin-2-one
PubChem CID168824163
Molecular FormulaC29H37NO4S2
Molecular Weight527.75 g/mol
Exact Mass527.22
IUPAC Name7-[2-[2-(2-ethenoxyethylsulfanyl)ethylsulfanyl]ethoxy]-3-(2-ethyl-4-pentylphenyl)pyrano[3,2-c]pyridin-2-one
SMILESC=COCCSCCSCCOc1cc2oc(=O)c(-c3ccc(CCCCC)cc3CC)cc2cn1
InChIInChI=1S/C29H37NO4S2/c1-4-7-8-9-22-10-11-25(23(5-2)18-22)26-19-24-21-30-28(20-27(24)34-29(26)31)33-13-15-36-17-16-35-14-12-32-6-3/h6,10-11,18-21H,3-5,7-9,12-17H2,1-2H3
InChIKeyNDGQPLAYAYXYCF-UHFFFAOYSA-N
XLogP7.16
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one
CID 126606369
12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
CID 162487863
3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
CID 166685960
1,5-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]pentan-3-yloxymethyl prop-2-enoate
CID 153454794
7-[6-[diethoxy(methyl)silyl]-3,4-difluorohexoxy]-3-(2-ethyl-4-pentylphenyl)chromen-2-one
CID 153305950
3-(2-methoxy-4-pentylphenyl)chromen-2-one
CID 147832089
[3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
CID 153454786
2-(2-ethyl-4-pentylphenyl)-6-methylsulfanyl-1-benzofuran
CID 155265744
7-hydroxy-3-(2-methoxy-4-pentylphenyl)chromen-2-one
CID 146412159
7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 166685930
12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl prop-2-enoate
CID 162356742
[3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-hexyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]sulfanyloctyl] prop-2-enoate
CID 170022747

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(2-ethenoxyethylsulfanyl)ethylsulfanyl]ethoxy]-3-(2-ethyl-4-pentylphenyl)pyrano[3,2-c]pyridin-2-one?
The IUPAC name of 7-[2-[2-(2-ethenoxyethylsulfanyl)ethylsulfanyl]ethoxy]-3-(2-ethyl-4-pentylphenyl)pyrano[3,2-c]pyridin-2-one (CID 168824163) is 7-[2-[2-(2-ethenoxyethylsulfanyl)ethylsulfanyl]ethoxy]-3-(2-ethyl-4-pentylphenyl)pyrano[3,2-c]pyridin-2-one.
What is the SMILES notation for 7-[2-[2-(2-ethenoxyethylsulfanyl)ethylsulfanyl]ethoxy]-3-(2-ethyl-4-pentylphenyl)pyrano[3,2-c]pyridin-2-one?
The canonical SMILES for 7-[2-[2-(2-ethenoxyethylsulfanyl)ethylsulfanyl]ethoxy]-3-(2-ethyl-4-pentylphenyl)pyrano[3,2-c]pyridin-2-one is C=COCCSCCSCCOc1cc2oc(=O)c(-c3ccc(CCCCC)cc3CC)cc2cn1.
What is the InChIKey of 7-[2-[2-(2-ethenoxyethylsulfanyl)ethylsulfanyl]ethoxy]-3-(2-ethyl-4-pentylphenyl)pyrano[3,2-c]pyridin-2-one?
The InChIKey is NDGQPLAYAYXYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO4S2/c1-4-7-8-9-22-10-11-25(23(5-2)18-22)26-19-24-21-30-28(20-27(24)34-29(26)31)33-13-15-36-17-16-35-14-12-32-6-3/h6,10-11,18-21H,3-5,7-9,12-17H2,1-2H3.
What are the key properties of 7-[2-[2-(2-ethenoxyethylsulfanyl)ethylsulfanyl]ethoxy]-3-(2-ethyl-4-pentylphenyl)pyrano[3,2-c]pyridin-2-one?
7-[2-[2-(2-ethenoxyethylsulfanyl)ethylsulfanyl]ethoxy]-3-(2-ethyl-4-pentylphenyl)pyrano[3,2-c]pyridin-2-one has a molecular weight of 527.75 g/mol, XLogP of 7.16, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(2-ethenoxyethylsulfanyl)ethylsulfanyl]ethoxy]-3-(2-ethyl-4-pentylphenyl)pyrano[3,2-c]pyridin-2-one is sourced from PubChem (CID 168824163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).