3-[[6-(2-carboxyethyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid

C28H31NO6S — CID 10324028

IUPAC3-[[6-(2-carboxyethyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid
SMILESCOc1ccc(CCCCOc2ccc(CSCc3cccc(C(=O)O)c3)nc2CCC(=O)O)cc1
InChIInChI=1S/C28H31NO6S/c1-34-24-11-8-20(9-12-24)5-2-3-16-35-26-14-10-23(29-25(26)13-15-27(30)31)19-36-18-21-6-4-7-22(17-21)28(32)33/h4,6-12,14,17H,2-3,5,13,15-16,18-19H2,1H3,(H,30,31)(H,32,33)
InChIKeyMKLUISASNGYFMO-UHFFFAOYSA-N
MW509.62 g/mol
LogP5.64
Rot. Bonds15

About 3-[[6-(2-carboxyethyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid

3-[[6-(2-carboxyethyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid (PubChem CID 10324028) has the molecular formula C28H31NO6S and a molecular weight of 509.62 g/mol. Its IUPAC name is 3-[[6-(2-carboxyethyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-(2-carboxyethyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid
PubChem CID10324028
Molecular FormulaC28H31NO6S
Molecular Weight509.62 g/mol
Exact Mass509.19
IUPAC Name3-[[6-(2-carboxyethyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid
SMILESCOc1ccc(CCCCOc2ccc(CSCc3cccc(C(=O)O)c3)nc2CCC(=O)O)cc1
InChIInChI=1S/C28H31NO6S/c1-34-24-11-8-20(9-12-24)5-2-3-16-35-26-14-10-23(29-25(26)13-15-27(30)31)19-36-18-21-6-4-7-22(17-21)28(32)33/h4,6-12,14,17H,2-3,5,13,15-16,18-19H2,1H3,(H,30,31)(H,32,33)
InChIKeyMKLUISASNGYFMO-UHFFFAOYSA-N
XLogP5.64
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-((((6-(2-Carboxyethenyl)-5-((8-(4-methoxyphenyl)octyl)oxy)-2-pyridinyl)methyl)thio)methyl)benzoic acid
CID 6435820
3-{2-[6-(2-Carboxy-vinyl)-5-decyloxy-pyridin-2-yl]-1-hydroxy-ethyl}-benzoic acid
CID 9826485
3-{6-(2-Carboxy-ethyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid
CID 10257351
11-(Pyridin-3-ylmethylsulfanyl)-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10361347
(E)-3-{3-[4-(4-Methoxy-phenyl)-butoxy]-6-phenylsulfanylmethyl-pyridin-2-yl}-acrylic acid
CID 10694814
3-{2-[6-(2-Carboxy-ethyl)-5-decyloxy-pyridin-2-yl]-1-hydroxy-ethyl}-benzoic acid
CID 14977894
3-(2-{6-(2-Carboxy-vinyl)-5-[6-(4-methoxy-phenyl)-hexyloxy]-pyridin-2-yl}-1-hydroxy-ethyl)-benzoic acid
CID 14977898
3-[6-(2-Carboxy-vinyl)-5-dodecyloxy-pyridin-2-ylmethoxy]-benzoic acid
CID 14977907
3-[6-(2-Carboxy-vinyl)-5-dodecyloxy-pyridin-2-ylmethanesulfonyl]-benzoic acid
CID 14977946
4-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid
CID 21765772
4-{6-((E)-2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethanesulfinylmethyl}-benzoic acid
CID 21765774
3-{6-(2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanyl}-benzoic acid
CID 9959228

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-carboxyethyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[6-(2-carboxyethyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid (CID 10324028) is 3-[[6-(2-carboxyethyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[6-(2-carboxyethyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[6-(2-carboxyethyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid is COc1ccc(CCCCOc2ccc(CSCc3cccc(C(=O)O)c3)nc2CCC(=O)O)cc1.
What is the InChIKey of 3-[[6-(2-carboxyethyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid?
The InChIKey is MKLUISASNGYFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6S/c1-34-24-11-8-20(9-12-24)5-2-3-16-35-26-14-10-23(29-25(26)13-15-27(30)31)19-36-18-21-6-4-7-22(17-21)28(32)33/h4,6-12,14,17H,2-3,5,13,15-16,18-19H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 3-[[6-(2-carboxyethyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid?
3-[[6-(2-carboxyethyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid has a molecular weight of 509.62 g/mol, XLogP of 5.64, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-carboxyethyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]methylsulfanylmethyl]benzoic acid is sourced from PubChem (CID 10324028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).