3-[6-(1H-imidazol-2-ylmethylsulfanyl)-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid

C23H25N3O4S — CID 67792110

IUPAC3-[6-(1H-imidazol-2-ylmethylsulfanyl)-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCOc2ccc(SCc3ncc[nH]3)nc2C=CC(=O)O)cc1
InChIInChI=1S/C23H25N3O4S/c1-29-18-7-5-17(6-8-18)4-2-3-15-30-20-10-11-22(26-19(20)9-12-23(27)28)31-16-21-24-13-14-25-21/h5-14H,2-4,15-16H2,1H3,(H,24,25)(H,27,28)
InChIKeyYPHDJRSLPOPGCJ-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.61
Rot. Bonds12

About 3-[6-(1H-imidazol-2-ylmethylsulfanyl)-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid

3-[6-(1H-imidazol-2-ylmethylsulfanyl)-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 67792110) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 3-[6-(1H-imidazol-2-ylmethylsulfanyl)-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-(1H-imidazol-2-ylmethylsulfanyl)-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID67792110
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name3-[6-(1H-imidazol-2-ylmethylsulfanyl)-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
SMILESCOc1ccc(CCCCOc2ccc(SCc3ncc[nH]3)nc2C=CC(=O)O)cc1
InChIInChI=1S/C23H25N3O4S/c1-29-18-7-5-17(6-8-18)4-2-3-15-30-20-10-11-22(26-19(20)9-12-23(27)28)31-16-21-24-13-14-25-21/h5-14H,2-4,15-16H2,1H3,(H,24,25)(H,27,28)
InChIKeyYPHDJRSLPOPGCJ-UHFFFAOYSA-N
XLogP4.61
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[6-(1H-imidazol-2-ylmethylsulfanyl)-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid 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

(E)-3-[6-[(2,6-dimethoxyphenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid
CID 19037969
3-[3-[4-(4-methoxyphenyl)butoxy]-6-[(2-methylphenyl)sulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
CID 57194798
(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-[2-[[6-(2-carboxyethenyl)-5-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]sulfanyl]-2-hydroxyethyl]benzoic acid
CID 67711250
3-[3-[8-(4-methoxyphenyl)octoxy]-6-[(1-methylimidazol-2-yl)methylsulfanylmethyl]-2-pyridinyl]prop-2-enoic acid
CID 67811287
5-[[6-(2-carboxyethenyl)-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-dihydroxy-λ4-sulfanyl]pentanoic acid
CID 67873493
(E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[2-(4-methoxyphenyl)ethoxy]-2-pyridinyl]prop-2-enoic acid
CID 10529082
methyl 3-[3-[4-(4-methoxyphenyl)butoxy]-6-(phenylsulfanylmethyl)-2-pyridinyl]prop-2-enoate
CID 54480168
3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]methylsulfinylmethyl]benzoic acid
CID 10325873
3-[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-2-pyridinyl]-2-ethylbenzoic acid
CID 67584479
lithium (E)-3-[6-[(2,6-dichlorophenyl)sulfanylmethyl]-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoate
CID 23671022

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1H-imidazol-2-ylmethylsulfanyl)-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-(1H-imidazol-2-ylmethylsulfanyl)-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid (CID 67792110) is 3-[6-(1H-imidazol-2-ylmethylsulfanyl)-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-(1H-imidazol-2-ylmethylsulfanyl)-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-(1H-imidazol-2-ylmethylsulfanyl)-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid is COc1ccc(CCCCOc2ccc(SCc3ncc[nH]3)nc2C=CC(=O)O)cc1.
What is the InChIKey of 3-[6-(1H-imidazol-2-ylmethylsulfanyl)-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is YPHDJRSLPOPGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-29-18-7-5-17(6-8-18)4-2-3-15-30-20-10-11-22(26-19(20)9-12-23(27)28)31-16-21-24-13-14-25-21/h5-14H,2-4,15-16H2,1H3,(H,24,25)(H,27,28).
What are the key properties of 3-[6-(1H-imidazol-2-ylmethylsulfanyl)-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid?
3-[6-(1H-imidazol-2-ylmethylsulfanyl)-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 439.54 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1H-imidazol-2-ylmethylsulfanyl)-3-[4-(4-methoxyphenyl)butoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 67792110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).