5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid

C21H20ClNO3S — CID 24822469

IUPAC5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)s1
InChIInChI=1S/C21H20ClNO3S/c22-17-3-1-2-16(12-17)18(24)13-23-11-10-14-4-6-15(7-5-14)19-8-9-20(27-19)21(25)26/h1-9,12,18,23-24H,10-11,13H2,(H,25,26)/t18-/m0/s1
InChIKeyCHSPXANSXHDQCC-SFHVURJKSA-N
MW401.92 g/mol
LogP4.63
Rot. Bonds8

About 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid

5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid (PubChem CID 24822469) has the molecular formula C21H20ClNO3S and a molecular weight of 401.92 g/mol. Its IUPAC name is 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid
PubChem CID24822469
Molecular FormulaC21H20ClNO3S
Molecular Weight401.92 g/mol
Exact Mass401.09
IUPAC Name5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)s1
InChIInChI=1S/C21H20ClNO3S/c22-17-3-1-2-16(12-17)18(24)13-23-11-10-14-4-6-15(7-5-14)19-8-9-20(27-19)21(25)26/h1-9,12,18,23-24H,10-11,13H2,(H,25,26)/t18-/m0/s1
InChIKeyCHSPXANSXHDQCC-SFHVURJKSA-N
XLogP4.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid (CID 24822469) is 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)s1.
What is the InChIKey of 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid?
The InChIKey is CHSPXANSXHDQCC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20ClNO3S/c22-17-3-1-2-16(12-17)18(24)13-23-11-10-14-4-6-15(7-5-14)19-8-9-20(27-19)21(25)26/h1-9,12,18,23-24H,10-11,13H2,(H,25,26)/t18-/m0/s1.
What are the key properties of 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid?
5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid has a molecular weight of 401.92 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 24822469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).