4-[[4-(4-methoxyphenyl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid

C26H22N2O4S — CID 143568651

IUPAC4-[[4-(4-methoxyphenyl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
SMILESC=NCc1c(-c2ccc(OC)cc2)cc(-c2cccs2)nc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H22N2O4S/c1-27-15-22-21(18-9-11-20(31-2)12-10-18)14-23(24-4-3-13-33-24)28-25(22)32-16-17-5-7-19(8-6-17)26(29)30/h3-14H,1,15-16H2,2H3,(H,29,30)
InChIKeyVRWRWDIREAMODA-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.96
Rot. Bonds9

About 4-[[4-(4-methoxyphenyl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid

4-[[4-(4-methoxyphenyl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid (PubChem CID 143568651) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[[4-(4-methoxyphenyl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(4-methoxyphenyl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
PubChem CID143568651
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC Name4-[[4-(4-methoxyphenyl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid
SMILESC=NCc1c(-c2ccc(OC)cc2)cc(-c2cccs2)nc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H22N2O4S/c1-27-15-22-21(18-9-11-20(31-2)12-10-18)14-23(24-4-3-13-33-24)28-25(22)32-16-17-5-7-19(8-6-17)26(29)30/h3-14H,1,15-16H2,2H3,(H,29,30)
InChIKeyVRWRWDIREAMODA-UHFFFAOYSA-N
XLogP5.96
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[4-(4-methoxyphenyl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methoxyphenyl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[4-(4-methoxyphenyl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid (CID 143568651) is 4-[[4-(4-methoxyphenyl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[4-(4-methoxyphenyl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[4-(4-methoxyphenyl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid is C=NCc1c(-c2ccc(OC)cc2)cc(-c2cccs2)nc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-(4-methoxyphenyl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
The InChIKey is VRWRWDIREAMODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-27-15-22-21(18-9-11-20(31-2)12-10-18)14-23(24-4-3-13-33-24)28-25(22)32-16-17-5-7-19(8-6-17)26(29)30/h3-14H,1,15-16H2,2H3,(H,29,30).
What are the key properties of 4-[[4-(4-methoxyphenyl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid?
4-[[4-(4-methoxyphenyl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid has a molecular weight of 458.54 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methoxyphenyl)-3-[(methylideneamino)methyl]-6-thiophen-2-yl-2-pyridinyl]oxymethyl]benzoic acid is sourced from PubChem (CID 143568651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).