2-[2-[2-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]ethylsulfanyl]ethylsulfanyl]ethyl 2-(2,2-dimethylpropyl)-1,2-dimethylcyclopropane-1-carboxylate

C31H39NO5S2 — CID 162357001

IUPAC2-[2-[2-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]ethylsulfanyl]ethylsulfanyl]ethyl 2-(2,2-dimethylpropyl)-1,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C)(C)CC1(C)CC1(C)C(=O)OCCSCCSCCOc1ccc(-c2cc3cccnc3oc2=O)cc1
InChIInChI=1S/C31H39NO5S2/c1-29(2,3)20-30(4)21-31(30,5)28(34)36-14-16-39-18-17-38-15-13-35-24-10-8-22(9-11-24)25-19-23-7-6-12-32-26(23)37-27(25)33/h6-12,19H,13-18,20-21H2,1-5H3
InChIKeyCWUKXGCXPRUFED-UHFFFAOYSA-N
MW569.79 g/mol
LogP7.10
Rot. Bonds13

About 2-[2-[2-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]ethylsulfanyl]ethylsulfanyl]ethyl 2-(2,2-dimethylpropyl)-1,2-dimethylcyclopropane-1-carboxylate

2-[2-[2-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]ethylsulfanyl]ethylsulfanyl]ethyl 2-(2,2-dimethylpropyl)-1,2-dimethylcyclopropane-1-carboxylate (PubChem CID 162357001) has the molecular formula C31H39NO5S2 and a molecular weight of 569.79 g/mol. Its IUPAC name is 2-[2-[2-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]ethylsulfanyl]ethylsulfanyl]ethyl 2-(2,2-dimethylpropyl)-1,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-[2-[2-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]ethylsulfanyl]ethylsulfanyl]ethyl 2-(2,2-dimethylpropyl)-1,2-dimethylcyclopropane-1-carboxylate
PubChem CID162357001
Molecular FormulaC31H39NO5S2
Molecular Weight569.79 g/mol
Exact Mass569.23
IUPAC Name2-[2-[2-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]ethylsulfanyl]ethylsulfanyl]ethyl 2-(2,2-dimethylpropyl)-1,2-dimethylcyclopropane-1-carboxylate
SMILESCC(C)(C)CC1(C)CC1(C)C(=O)OCCSCCSCCOc1ccc(-c2cc3cccnc3oc2=O)cc1
InChIInChI=1S/C31H39NO5S2/c1-29(2,3)20-30(4)21-31(30,5)28(34)36-14-16-39-18-17-38-15-13-35-24-10-8-22(9-11-24)25-19-23-7-6-12-32-26(23)37-27(25)33/h6-12,19H,13-18,20-21H2,1-5H3
InChIKeyCWUKXGCXPRUFED-UHFFFAOYSA-N
XLogP7.10
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.79
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]ethylsulfanyl]ethylsulfanyl]ethyl 2-(2,2-dimethylpropyl)-1,2-dimethylcyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]pyrano[2,3-b]pyridin-2-one
CID 162356734
12-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl prop-2-enoate
CID 162356975
12-[2-methyl-4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]dodecyl 2,2-dimethylbutanoate
CID 162356902
3-(4-butoxyphenyl)-7-(3-hydroxy-2,2-dimethylpropoxy)chromen-2-one
CID 155262604
2-[8-bromo-3-(4-ethoxyphenyl)-2-oxochromen-6-yl]oxyethyl thiohypofluorite
CID 145102741
[3-(4-butoxyphenyl)-2-oxochromen-7-yl]oxymethyl propanoate
CID 153303627
3-(4-butoxyphenyl)-7-(hydroxymethoxy)chromen-2-one
CID 126606414
8-(2-oxo-3-phenylpyrano[2,3-b]pyridin-7-yl)oxyoctyl 2,2,3,5,5-pentamethylhexanoate
CID 162356920
1-cyclopropyl-3-(4-propoxyphenyl)-1,8-naphthyridin-2-one
CID 139602407
2-methylfuro[2,3-b]pyridine
CID 583578
12-[3-(4-methoxyphenyl)-2-oxopyrano[3,2-c]pyridin-7-yl]oxydodecyl prop-2-enoate
CID 162356742
3-(4-methoxyphenyl)-6-methylbenzo[h]chromen-2-one
CID 53248702

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]ethylsulfanyl]ethylsulfanyl]ethyl 2-(2,2-dimethylpropyl)-1,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of 2-[2-[2-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]ethylsulfanyl]ethylsulfanyl]ethyl 2-(2,2-dimethylpropyl)-1,2-dimethylcyclopropane-1-carboxylate (CID 162357001) is 2-[2-[2-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]ethylsulfanyl]ethylsulfanyl]ethyl 2-(2,2-dimethylpropyl)-1,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for 2-[2-[2-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]ethylsulfanyl]ethylsulfanyl]ethyl 2-(2,2-dimethylpropyl)-1,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for 2-[2-[2-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]ethylsulfanyl]ethylsulfanyl]ethyl 2-(2,2-dimethylpropyl)-1,2-dimethylcyclopropane-1-carboxylate is CC(C)(C)CC1(C)CC1(C)C(=O)OCCSCCSCCOc1ccc(-c2cc3cccnc3oc2=O)cc1.
What is the InChIKey of 2-[2-[2-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]ethylsulfanyl]ethylsulfanyl]ethyl 2-(2,2-dimethylpropyl)-1,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is CWUKXGCXPRUFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO5S2/c1-29(2,3)20-30(4)21-31(30,5)28(34)36-14-16-39-18-17-38-15-13-35-24-10-8-22(9-11-24)25-19-23-7-6-12-32-26(23)37-27(25)33/h6-12,19H,13-18,20-21H2,1-5H3.
What are the key properties of 2-[2-[2-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]ethylsulfanyl]ethylsulfanyl]ethyl 2-(2,2-dimethylpropyl)-1,2-dimethylcyclopropane-1-carboxylate?
2-[2-[2-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]ethylsulfanyl]ethylsulfanyl]ethyl 2-(2,2-dimethylpropyl)-1,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 569.79 g/mol, XLogP of 7.10, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(2-oxopyrano[2,3-b]pyridin-3-yl)phenoxy]ethylsulfanyl]ethylsulfanyl]ethyl 2-(2,2-dimethylpropyl)-1,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 162357001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).