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

C22H23ClN2O3S — CID 23661589

IUPAC2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]thiophene-3-carboxylic acid
SMILESC[C@H](CNc1cccc(-c2sccc2C(=O)O)c1)NC[C@H](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)/t14-,20+/m1/s1
InChIKeyBHSXWAJCDNDMAX-VLIAUNLRSA-N
MW430.96 g/mol
LogP4.89
Rot. Bonds9

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

2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]thiophene-3-carboxylic acid (PubChem CID 23661589) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]thiophene-3-carboxylic acid
PubChem CID23661589
Molecular FormulaC22H23ClN2O3S
Molecular Weight430.96 g/mol
Exact Mass430.11
IUPAC Name2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]thiophene-3-carboxylic acid
SMILESC[C@H](CNc1cccc(-c2sccc2C(=O)O)c1)NC[C@H](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)/t14-,20+/m1/s1
InChIKeyBHSXWAJCDNDMAX-VLIAUNLRSA-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-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]thiophene-3-carboxylic acid with MolForge

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Related Compounds

3-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid
CID 9845282
2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid
CID 11647543
2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]thiophene-3-carboxylic acid
CID 44441235
4-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]benzoic acid
CID 11546349
2-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]thiophene-3-carboxylic acid
CID 44441236
2-[3-[2-[[2-(3-Chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]thiophene-3-carboxylic acid
CID 10136699
2-[3-[2-[[2-(3-Chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]thiophene-3-carboxylic acid
CID 10296365
2-[4-[2-[[2-(3-Chlorophenyl)-2-hydroxyethyl]amino]propylamino]phenyl]thiophene-3-carboxylic acid
CID 44215614
5-[1-(5-Chlorothiophen-2-yl)ethylamino]-2-fluorobenzoic acid
CID 43727922
3-[1-(5-Chlorothiophen-2-yl)ethylamino]-4-fluorobenzoic acid
CID 43728143
5-[(4-Chlorothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 79419637
3-[(4-Chlorothiophen-2-yl)methylamino]-4-fluorobenzoic acid
CID 79419723

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]thiophene-3-carboxylic acid (CID 23661589) is 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]thiophene-3-carboxylic acid is C[C@H](CNc1cccc(-c2sccc2C(=O)O)c1)NC[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]thiophene-3-carboxylic acid?
The InChIKey is BHSXWAJCDNDMAX-VLIAUNLRSA-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)/t14-,20+/m1/s1.
What are the key properties of 2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]thiophene-3-carboxylic acid?
2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]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-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 23661589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).