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

C21H21ClN2O3S — CID 10136699

IUPAC2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1-c1cccc(NCCNCC(O)c2cccc(Cl)c2)c1
InChIInChI=1S/C21H21ClN2O3S/c22-16-5-1-3-14(11-16)19(25)13-23-8-9-24-17-6-2-4-15(12-17)20-18(21(26)27)7-10-28-20/h1-7,10-12,19,23-25H,8-9,13H2,(H,26,27)
InChIKeyQWYBUWOMJOUHER-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.50
Rot. Bonds9

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

2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]thiophene-3-carboxylic acid (PubChem CID 10136699) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]thiophene-3-carboxylic acid
PubChem CID10136699
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC Name2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]thiophene-3-carboxylic acid
SMILESO=C(O)c1ccsc1-c1cccc(NCCNCC(O)c2cccc(Cl)c2)c1
InChIInChI=1S/C21H21ClN2O3S/c22-16-5-1-3-14(11-16)19(25)13-23-8-9-24-17-6-2-4-15(12-17)20-18(21(26)27)7-10-28-20/h1-7,10-12,19,23-25H,8-9,13H2,(H,26,27)
InChIKeyQWYBUWOMJOUHER-UHFFFAOYSA-N
XLogP4.50
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Solabegron
CID 9887812
2-[3-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]thiophene-3-carboxylic acid
CID 23661589
2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]thiophene-3-carboxylic acid
CID 44441235
2-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]thiophene-3-carboxylic acid
CID 44441236
4-Chloro-3-[(2-thienylmethyl)amino]benzoic acid
CID 6471593
5-Chloro-2-([(2-([3-(thiophene-3-yl)phenyl]amino)-2-oxoethoxy)acetyl]amino)benzoic acid
CID 44250350
Solabegron (hydrochloride)
CID 6433124
3-[3-[2-[[(2~{S})-2-(3-chlorophenyl)-2-oxidanyl-ethyl]amino]ethylamino]phenyl]benzoic acid
CID 67469417
5-[3-[3-(3-Chlorophenyl)propyl-[(4-fluorophenyl)carbamoyl]amino]propyl]thiophene-2-carboxylic acid
CID 18376093
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-[(5-Chlorothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 43727814

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]thiophene-3-carboxylic acid (CID 10136699) is 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]thiophene-3-carboxylic acid is O=C(O)c1ccsc1-c1cccc(NCCNCC(O)c2cccc(Cl)c2)c1.
What is the InChIKey of 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]thiophene-3-carboxylic acid?
The InChIKey is QWYBUWOMJOUHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c22-16-5-1-3-14(11-16)19(25)13-23-8-9-24-17-6-2-4-15(12-17)20-18(21(26)27)7-10-28-20/h1-7,10-12,19,23-25H,8-9,13H2,(H,26,27).
What are the key properties of 2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]thiophene-3-carboxylic acid?
2-[3-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]thiophene-3-carboxylic acid has a molecular weight of 416.93 g/mol, XLogP of 4.50, 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]ethylamino]phenyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 10136699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).