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'}

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

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Related Compounds

N-[1-(2-phenylethylamino)propan-2-yl]isoquinoline-6-sulfonamide
CID 76534593
N-[1-[2-(4-pyridin-4-ylphenyl)ethylamino]propan-2-yl]isoquinoline-6-sulfonamide
CID 76527354
isoquinoline-7-carboxylic acid
CID 18468721
tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate
CID 107441867
3-(isoquinolin-6-ylmethylamino)-N-(2-methylpropyl)propanamide
CID 107038893
anisole;4-[2-(ethylamino)ethyl]benzoic acid
CID 174444655
4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid
CID 62215588
4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid
CID 122030006
methyl isoquinoline-6-carboxylate;sulfuric acid
CID 75485670
N-[2-(1H-indazol-6-yl)ethyl]isoquinoline-6-carboxamide
CID 155966914
(2S)-3-isoquinolin-6-yl-2-(methylamino)propanoic acid
CID 172529864
S-isoquinolin-6-yl ethanethioate
CID 86187053

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).