2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]thiophene-3-carboxylic acid

C22H23ClN2O3S — CID 10296365

IUPAC2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]thiophene-3-carboxylic acid
SMILESCC(CNc1cccc(-c2sccc2C(=O)O)c1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C22H23ClN2O3S/c1-14(24-13-20(26)15-4-2-6-17(23)10-15)12-25-18-7-3-5-16(11-18)21-19(22(27)28)8-9-29-21/h2-11,14,20,24-26H,12-13H2,1H3,(H,27,28)
InChIKeyBHSXWAJCDNDMAX-UHFFFAOYSA-N
MW430.96 g/mol
LogP4.89
Rot. Bonds9

About 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]thiophene-3-carboxylic acid

2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]thiophene-3-carboxylic acid (PubChem CID 10296365) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]thiophene-3-carboxylic acid
PubChem CID10296365
Molecular FormulaC22H23ClN2O3S
Molecular Weight430.96 g/mol
Exact Mass430.11
IUPAC Name2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]thiophene-3-carboxylic acid
SMILESCC(CNc1cccc(-c2sccc2C(=O)O)c1)NCC(O)c1cccc(Cl)c1
InChIInChI=1S/C22H23ClN2O3S/c1-14(24-13-20(26)15-4-2-6-17(23)10-15)12-25-18-7-3-5-16(11-18)21-19(22(27)28)8-9-29-21/h2-11,14,20,24-26H,12-13H2,1H3,(H,27,28)
InChIKeyBHSXWAJCDNDMAX-UHFFFAOYSA-N
XLogP4.89
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]thiophene-3-carboxylic 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 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]thiophene-3-carboxylic acid (CID 10296365) is 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]thiophene-3-carboxylic acid is CC(CNc1cccc(-c2sccc2C(=O)O)c1)NCC(O)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]thiophene-3-carboxylic acid?
The InChIKey is BHSXWAJCDNDMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3S/c1-14(24-13-20(26)15-4-2-6-17(23)10-15)12-25-18-7-3-5-16(11-18)21-19(22(27)28)8-9-29-21/h2-11,14,20,24-26H,12-13H2,1H3,(H,27,28).
What are the key properties of 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]thiophene-3-carboxylic acid?
2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]thiophene-3-carboxylic acid has a molecular weight of 430.96 g/mol, XLogP of 4.89, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 10296365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).