[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;methane

C50H52N2O10S2 — CID 158001165

IUPAC[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;methane
SMILESC.CCc1ccc(C(COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1.CCc1ccc([C@@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(C)=O)nc1
InChIInChI=1S/C27H25NO5S.C22H23NO5S.CH4/c1-2-18-10-13-22(28-16-18)24(33-27(31)20-6-4-3-5-7-20)17-32-21-11-8-19(9-12-21)14-25-23(29)15-26(30)34-25;1-3-15-6-9-18(23-12-15)20(28-14(2)24)13-27-17-7-4-16(5-8-17)10-21-19(25)11-22(26)29-21;/h3-13,16,24-25H,2,14-15,17H2,1H3;4-9,12,20-21H,3,10-11,13H2,1-2H3;1H4/t;20-,21?;/m.1./s1
InChIKeyFDTGDYFCFHJEJY-GXHVABSISA-N
MW905.10 g/mol
LogP8.87
Rot. Bonds17

About [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;methane

[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;methane (PubChem CID 158001165) has the molecular formula C50H52N2O10S2 and a molecular weight of 905.10 g/mol. Its IUPAC name is [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;methane.

Molecular Properties

Compound Name[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;methane
PubChem CID158001165
Molecular FormulaC50H52N2O10S2
Molecular Weight905.10 g/mol
Exact Mass904.31
IUPAC Name[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;methane
SMILESC.CCc1ccc(C(COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1.CCc1ccc([C@@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(C)=O)nc1
InChIInChI=1S/C27H25NO5S.C22H23NO5S.CH4/c1-2-18-10-13-22(28-16-18)24(33-27(31)20-6-4-3-5-7-20)17-32-21-11-8-19(9-12-21)14-25-23(29)15-26(30)34-25;1-3-15-6-9-18(23-12-15)20(28-14(2)24)13-27-17-7-4-16(5-8-17)10-21-19(25)11-22(26)29-21;/h3-13,16,24-25H,2,14-15,17H2,1H3;4-9,12,20-21H,3,10-11,13H2,1-2H3;1H4/t;20-,21?;/m.1./s1
InChIKeyFDTGDYFCFHJEJY-GXHVABSISA-N
XLogP8.87
TPSA165.12 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.10
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;methane with MolForge

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Related Compounds

alpha-Thio-4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzenepropanoic Acid Disulfide
CID 46188020
5-[[4-[2-(5-Ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate
CID 87792896
[3-Benzoyloxy-5-[[[5-benzoyloxy-4-(benzoyloxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-2-methyl-4-pyridinyl]methyl benzoate
CID 20330484
[2-[4-[(2,5-Dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(3-methyl-2-pyridinyl)ethyl] benzoate
CID 23325395
[2-[4-[(2,5-Dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-methyl-2-pyridinyl)ethyl] benzoate
CID 23325397
[2-[4-[(2,5-Dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate
CID 23325413
[2-[4-[(2,4-Dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate
CID 53302902
[(2R,3R)-3-[4-[5-(6-prop-2-enoyloxyhexoxy)-2-pyridinyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[5-(6-prop-2-enoyloxyhexoxy)-2-pyridinyl]benzoate
CID 53635357
[(2R,3R)-3-[4-[5-(11-prop-2-enoyloxyundecoxy)-2-pyridinyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[5-(11-prop-2-enoyloxyundecoxy)-2-pyridinyl]benzoate
CID 53648767
[(1R,2R)-2-[4-[5-(5-prop-2-enoyloxypentoxy)-2-pyridinyl]benzoyl]oxycyclohexyl] 4-[5-(5-prop-2-enoyloxypentoxy)-2-pyridinyl]benzoate
CID 53652181
[(1R,2R)-2-[6-[4-(8-prop-2-enoyloxyoctoxy)phenyl]pyridine-3-carbonyl]oxycyclohexyl] 6-[4-(8-prop-2-enoyloxyoctoxy)phenyl]pyridine-3-carboxylate
CID 53662807
[(1R,2R)-2-[4-[5-(9-prop-2-enoyloxynonoxy)-2-pyridinyl]benzoyl]oxycyclohexyl] 4-[5-(9-prop-2-enoyloxynonoxy)-2-pyridinyl]benzoate
CID 53702166

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;methane?
The IUPAC name of [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;methane (CID 158001165) is [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;methane.
What is the SMILES notation for [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;methane?
The canonical SMILES for [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;methane is C.CCc1ccc(C(COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1.CCc1ccc([C@@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(C)=O)nc1.
What is the InChIKey of [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;methane?
The InChIKey is FDTGDYFCFHJEJY-GXHVABSISA-N. The full InChI is InChI=1S/C27H25NO5S.C22H23NO5S.CH4/c1-2-18-10-13-22(28-16-18)24(33-27(31)20-6-4-3-5-7-20)17-32-21-11-8-19(9-12-21)14-25-23(29)15-26(30)34-25;1-3-15-6-9-18(23-12-15)20(28-14(2)24)13-27-17-7-4-16(5-8-17)10-21-19(25)11-22(26)29-21;/h3-13,16,24-25H,2,14-15,17H2,1H3;4-9,12,20-21H,3,10-11,13H2,1-2H3;1H4/t;20-,21?;/m.1./s1.
What are the key properties of [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;methane?
[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;methane has a molecular weight of 905.10 g/mol, XLogP of 8.87, 17 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;methane is sourced from PubChem (CID 158001165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).