4-[2-[[(2R)-2-(isoquinolin-6-ylsulfanylamino)propyl]amino]ethyl]benzoic acid

C21H23N3O2S — CID 163660214

IUPAC4-[2-[[(2R)-2-(isoquinolin-6-ylsulfanylamino)propyl]amino]ethyl]benzoic acid
SMILESC[C@H](CNCCc1ccc(C(=O)O)cc1)NSc1ccc2cnccc2c1
InChIInChI=1S/C21H23N3O2S/c1-15(13-22-10-8-16-2-4-17(5-3-16)21(25)26)24-27-20-7-6-19-14-23-11-9-18(19)12-20/h2-7,9,11-12,14-15,22,24H,8,10,13H2,1H3,(H,25,26)/t15-/m1/s1
InChIKeyITTKIPPEAFAVNW-OAHLLOKOSA-N
MW381.50 g/mol
LogP3.75
Rot. Bonds9

About 4-[2-[[(2R)-2-(isoquinolin-6-ylsulfanylamino)propyl]amino]ethyl]benzoic acid

4-[2-[[(2R)-2-(isoquinolin-6-ylsulfanylamino)propyl]amino]ethyl]benzoic acid (PubChem CID 163660214) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-[2-[[(2R)-2-(isoquinolin-6-ylsulfanylamino)propyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[(2R)-2-(isoquinolin-6-ylsulfanylamino)propyl]amino]ethyl]benzoic acid
PubChem CID163660214
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name4-[2-[[(2R)-2-(isoquinolin-6-ylsulfanylamino)propyl]amino]ethyl]benzoic acid
SMILESC[C@H](CNCCc1ccc(C(=O)O)cc1)NSc1ccc2cnccc2c1
InChIInChI=1S/C21H23N3O2S/c1-15(13-22-10-8-16-2-4-17(5-3-16)21(25)26)24-27-20-7-6-19-14-23-11-9-18(19)12-20/h2-7,9,11-12,14-15,22,24H,8,10,13H2,1H3,(H,25,26)/t15-/m1/s1
InChIKeyITTKIPPEAFAVNW-OAHLLOKOSA-N
XLogP3.75
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2R)-2-(isoquinolin-6-ylsulfanylamino)propyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[(2R)-2-(isoquinolin-6-ylsulfanylamino)propyl]amino]ethyl]benzoic acid (CID 163660214) is 4-[2-[[(2R)-2-(isoquinolin-6-ylsulfanylamino)propyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[(2R)-2-(isoquinolin-6-ylsulfanylamino)propyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[(2R)-2-(isoquinolin-6-ylsulfanylamino)propyl]amino]ethyl]benzoic acid is C[C@H](CNCCc1ccc(C(=O)O)cc1)NSc1ccc2cnccc2c1.
What is the InChIKey of 4-[2-[[(2R)-2-(isoquinolin-6-ylsulfanylamino)propyl]amino]ethyl]benzoic acid?
The InChIKey is ITTKIPPEAFAVNW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-15(13-22-10-8-16-2-4-17(5-3-16)21(25)26)24-27-20-7-6-19-14-23-11-9-18(19)12-20/h2-7,9,11-12,14-15,22,24H,8,10,13H2,1H3,(H,25,26)/t15-/m1/s1.
What are the key properties of 4-[2-[[(2R)-2-(isoquinolin-6-ylsulfanylamino)propyl]amino]ethyl]benzoic acid?
4-[2-[[(2R)-2-(isoquinolin-6-ylsulfanylamino)propyl]amino]ethyl]benzoic acid has a molecular weight of 381.50 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2R)-2-(isoquinolin-6-ylsulfanylamino)propyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 163660214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).