(E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid

C28H31NO6S — CID 19037969

IUPAC(E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCOc2ccc(CSc3c(OC)cccc3OC)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C28H31NO6S/c1-32-22-13-10-20(11-14-22)7-4-5-18-35-24-16-12-21(29-23(24)15-17-27(30)31)19-36-28-25(33-2)8-6-9-26(28)34-3/h6,8-17H,4-5,7,18-19H2,1-3H3,(H,30,31)/b17-15+
InChIKeyXHCADCAKGHRORY-BMRADRMJSA-N
MW509.62 g/mol
LogP5.90
Rot. Bonds14

About (E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid

(E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 19037969) has the molecular formula C28H31NO6S and a molecular weight of 509.62 g/mol. Its IUPAC name is (E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID19037969
Molecular FormulaC28H31NO6S
Molecular Weight509.62 g/mol
Exact Mass509.19
IUPAC Name(E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCOc2ccc(CSc3c(OC)cccc3OC)nc2/C=C/C(=O)O)cc1
InChIInChI=1S/C28H31NO6S/c1-32-22-13-10-20(11-14-22)7-4-5-18-35-24-16-12-21(29-23(24)15-17-27(30)31)19-36-28-25(33-2)8-6-9-26(28)34-3/h6,8-17H,4-5,7,18-19H2,1-3H3,(H,30,31)/b17-15+
InChIKeyXHCADCAKGHRORY-BMRADRMJSA-N
XLogP5.90
TPSA87.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
CID 19027963
3-[6-[(3-chlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
CID 56983072
3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
CID 57194798
(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid
CID 10529082
lithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate
CID 23671022
methyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate
CID 54480168
3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(1-methylimidazol-2-yl)methylsulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
CID 67811287
methyl (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoate
CID 10767837
3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinylmethyl]benzoic acid
CID 10325873
3-[6-(1H-imidazol-2-ylmethylsulfanyl)-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
CID 67792110
3-[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-2-ethylbenzoic acid
CID 67584479
3-[2-[[6-(2-carboxyethenyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]sulfanyl]-2-hydroxyethyl]benzoic acid
CID 67711250

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid (CID 19037969) is (E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid is COc1ccc(CCCCOc2ccc(CSc3c(OC)cccc3OC)nc2/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is XHCADCAKGHRORY-BMRADRMJSA-N. The full InChI is InChI=1S/C28H31NO6S/c1-32-22-13-10-20(11-14-22)7-4-5-18-35-24-16-12-21(29-23(24)15-17-27(30)31)19-36-28-25(33-2)8-6-9-26(28)34-3/h6,8-17H,4-5,7,18-19H2,1-3H3,(H,30,31)/b17-15+.
What are the key properties of (E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 509.62 g/mol, XLogP of 5.90, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 19037969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).