4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid

C22H20N2O3S — CID 143326082

IUPAC4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cc3c(cc2NCc2ccccn2)CCS3)cc1
InChIInChI=1S/C22H20N2O3S/c25-22(26)16-6-4-15(5-7-16)14-27-20-12-21-17(8-10-28-21)11-19(20)24-13-18-3-1-2-9-23-18/h1-7,9,11-12,24H,8,10,13-14H2,(H,25,26)
InChIKeyIKEIIECEHZUNCL-UHFFFAOYSA-N
MW392.48 g/mol
LogP4.62
Rot. Bonds7

About 4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid

4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid (PubChem CID 143326082) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid
PubChem CID143326082
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2cc3c(cc2NCc2ccccn2)CCS3)cc1
InChIInChI=1S/C22H20N2O3S/c25-22(26)16-6-4-15(5-7-16)14-27-20-12-21-17(8-10-28-21)11-19(20)24-13-18-3-1-2-9-23-18/h1-7,9,11-12,24H,8,10,13-14H2,(H,25,26)
InChIKeyIKEIIECEHZUNCL-UHFFFAOYSA-N
XLogP4.62
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]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-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid (CID 143326082) is 4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid is O=C(O)c1ccc(COc2cc3c(cc2NCc2ccccn2)CCS3)cc1.
What is the InChIKey of 4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid?
The InChIKey is IKEIIECEHZUNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S/c25-22(26)16-6-4-15(5-7-16)14-27-20-12-21-17(8-10-28-21)11-19(20)24-13-18-3-1-2-9-23-18/h1-7,9,11-12,24H,8,10,13-14H2,(H,25,26).
What are the key properties of 4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid?
4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid has a molecular weight of 392.48 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(pyridin-2-ylmethylamino)-2,3-dihydro-1-benzothiophen-6-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 143326082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).