sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]propanoate

C24H22Cl2NNaO4S — CID 23713240

IUPACsodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]propanoate
SMILESCOc1ccc(CCOc2ccc(CSc3c(Cl)cccc3Cl)nc2CCC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C24H23Cl2NO4S.Na/c1-30-18-8-5-16(6-9-18)13-14-31-22-11-7-17(27-21(22)10-12-23(28)29)15-32-24-19(25)3-2-4-20(24)26;/h2-9,11H,10,12-15H2,1H3,(H,28,29);/q;+1/p-1
InChIKeyJTRGVERNLASXAG-UHFFFAOYSA-M
MW514.41 g/mol
LogP2.00
Rot. Bonds11

About sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]propanoate

sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]propanoate (PubChem CID 23713240) has the molecular formula C24H22Cl2NNaO4S and a molecular weight of 514.41 g/mol. Its IUPAC name is sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]propanoate.

Molecular Properties

Compound Namesodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]propanoate
PubChem CID23713240
Molecular FormulaC24H22Cl2NNaO4S
Molecular Weight514.41 g/mol
Exact Mass513.05
IUPAC Namesodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]propanoate
SMILESCOc1ccc(CCOc2ccc(CSc3c(Cl)cccc3Cl)nc2CCC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C24H23Cl2NO4S.Na/c1-30-18-8-5-16(6-9-18)13-14-31-22-11-7-17(27-21(22)10-12-23(28)29)15-32-24-19(25)3-2-4-20(24)26;/h2-9,11H,10,12-15H2,1H3,(H,28,29);/q;+1/p-1
InChIKeyJTRGVERNLASXAG-UHFFFAOYSA-M
XLogP2.00
TPSA71.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoate
CID 23713241
3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]propanoic acid
CID 19037982
(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid
CID 10529082
methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate
CID 10767837
lithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate
CID 23671022
potassium 3-(4-methoxyphenyl)propanoate
CID 146050841
(E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
CID 19037969
(E)-3-[3-[2-(4-fluorophenyl)ethoxy]-6-[(2,4,6-trichlorophenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoate
CID 19037986
(E)-3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
CID 19027963
4-chloro-3-[2-(4-methoxyphenyl)ethoxy]benzoic acid
CID 22052474
2-[2-chloro-6-[2-(4-methoxyphenyl)ethoxy]phenyl]ethanamine
CID 114321645
3-(2-chlorophenoxy)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 39088895

Frequently Asked Questions

What is the IUPAC name of sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]propanoate?
The IUPAC name of sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]propanoate (CID 23713240) is sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]propanoate.
What is the SMILES notation for sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]propanoate?
The canonical SMILES for sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]propanoate is COc1ccc(CCOc2ccc(CSc3c(Cl)cccc3Cl)nc2CCC(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]propanoate?
The InChIKey is JTRGVERNLASXAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23Cl2NO4S.Na/c1-30-18-8-5-16(6-9-18)13-14-31-22-11-7-17(27-21(22)10-12-23(28)29)15-32-24-19(25)3-2-4-20(24)26;/h2-9,11H,10,12-15H2,1H3,(H,28,29);/q;+1/p-1.
What are the key properties of sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]propanoate?
sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]propanoate has a molecular weight of 514.41 g/mol, XLogP of 2.00, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]propanoate is sourced from PubChem (CID 23713240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).