1-[[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]sulfanylamino]propan-2-ol

C20H23N3O3S — CID 168886780

IUPAC1-[[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]sulfanylamino]propan-2-ol
SMILESCOc1cc2nccc(Nc3ccc(SNCC(C)O)cc3)c2cc1OC
InChIInChI=1S/C20H23N3O3S/c1-13(24)12-22-27-15-6-4-14(5-7-15)23-17-8-9-21-18-11-20(26-3)19(25-2)10-16(17)18/h4-11,13,22,24H,12H2,1-3H3,(H,21,23)
InChIKeyHQJIAZUPHFBDGO-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.97
Rot. Bonds8

About 1-[[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]sulfanylamino]propan-2-ol

1-[[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]sulfanylamino]propan-2-ol (PubChem CID 168886780) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]sulfanylamino]propan-2-ol.

Molecular Properties

Compound Name1-[[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]sulfanylamino]propan-2-ol
PubChem CID168886780
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name1-[[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]sulfanylamino]propan-2-ol
SMILESCOc1cc2nccc(Nc3ccc(SNCC(C)O)cc3)c2cc1OC
InChIInChI=1S/C20H23N3O3S/c1-13(24)12-22-27-15-6-4-14(5-7-15)23-17-8-9-21-18-11-20(26-3)19(25-2)10-16(17)18/h4-11,13,22,24H,12H2,1-3H3,(H,21,23)
InChIKeyHQJIAZUPHFBDGO-UHFFFAOYSA-N
XLogP3.97
TPSA75.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]sulfanylamino]propan-2-ol with MolForge

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Related Compounds

3-[(6,7-dimethoxyquinolin-4-yl)amino]phenol;hydrochloride
CID 22646651
N-[4-[[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenoxy]methyl]phenyl]acetamide
CID 44532199
6,7-dimethoxy-N-(3-methoxyphenyl)quinolin-4-amine
CID 53264717
7-methoxy-N-[4-(methylaminosulfanyl)phenyl]quinolin-4-amine
CID 168886839
N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinolin-4-amine
CID 24999709
6,7-dimethoxy-N-(4-naphthalen-2-yloxyphenyl)quinolin-4-amine
CID 166515203
6,7-dimethoxy-N-methylquinolin-4-amine
CID 62190466
N-[5-[(6,7-dimethoxyquinolin-4-yl)amino]-2-methylphenyl]-3,4-dimethoxybenzamide
CID 22732263
N-(4-chloro-2,5-dimethoxyphenyl)-6,7-dimethoxyquinolin-4-amine
CID 53264749
2-[(6,7-dimethoxyquinolin-4-yl)amino]ethanol
CID 159856965
6,7-diethoxy-N-(4-fluorophenyl)quinolin-4-amine
CID 50877941
1-[2-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]ethanone
CID 53264744

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]sulfanylamino]propan-2-ol?
The IUPAC name of 1-[[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]sulfanylamino]propan-2-ol (CID 168886780) is 1-[[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]sulfanylamino]propan-2-ol.
What is the SMILES notation for 1-[[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]sulfanylamino]propan-2-ol?
The canonical SMILES for 1-[[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]sulfanylamino]propan-2-ol is COc1cc2nccc(Nc3ccc(SNCC(C)O)cc3)c2cc1OC.
What is the InChIKey of 1-[[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]sulfanylamino]propan-2-ol?
The InChIKey is HQJIAZUPHFBDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-13(24)12-22-27-15-6-4-14(5-7-15)23-17-8-9-21-18-11-20(26-3)19(25-2)10-16(17)18/h4-11,13,22,24H,12H2,1-3H3,(H,21,23).
What are the key properties of 1-[[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]sulfanylamino]propan-2-ol?
1-[[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]sulfanylamino]propan-2-ol has a molecular weight of 385.49 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(6,7-dimethoxyquinolin-4-yl)amino]phenyl]sulfanylamino]propan-2-ol is sourced from PubChem (CID 168886780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).