2-(4-chlorophenyl)sulfanyl-4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)phenol

C26H25Cl2N3OS — CID 547239

IUPAC2-(4-chlorophenyl)sulfanyl-4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)phenol
SMILESCCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(Sc2ccc(Cl)cc2)c1O
InChIInChI=1S/C26H25Cl2N3OS/c1-3-31(4-2)16-17-13-20(15-25(26(17)32)33-21-8-5-18(27)6-9-21)30-23-11-12-29-24-14-19(28)7-10-22(23)24/h5-15,32H,3-4,16H2,1-2H3,(H,29,30)
InChIKeyWBYWRCKFKLRPJI-UHFFFAOYSA-N
MW498.48 g/mol
LogP7.98
Rot. Bonds8

About 2-(4-chlorophenyl)sulfanyl-4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)phenol

2-(4-chlorophenyl)sulfanyl-4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)phenol (PubChem CID 547239) has the molecular formula C26H25Cl2N3OS and a molecular weight of 498.48 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)phenol.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)phenol
PubChem CID547239
Molecular FormulaC26H25Cl2N3OS
Molecular Weight498.48 g/mol
Exact Mass497.11
IUPAC Name2-(4-chlorophenyl)sulfanyl-4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)phenol
SMILESCCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(Sc2ccc(Cl)cc2)c1O
InChIInChI=1S/C26H25Cl2N3OS/c1-3-31(4-2)16-17-13-20(15-25(26(17)32)33-21-8-5-18(27)6-9-21)30-23-11-12-29-24-14-19(28)7-10-22(23)24/h5-15,32H,3-4,16H2,1-2H3,(H,29,30)
InChIKeyWBYWRCKFKLRPJI-UHFFFAOYSA-N
XLogP7.98
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

7-chloro-N-[3-(diethylaminomethyl)-4-methylphenyl]quinolin-4-amine
CID 24774700
2,6-bis(diethylaminomethyl)-4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenol
CID 10096462
7-chloro-N-[3-(diethylaminomethyl)-4-morpholin-4-ylphenyl]quinolin-4-amine
CID 71717162
4-[(7-chloroquinolin-4-yl)amino]-2,6-bis(pyrrolidin-1-ylmethyl)phenol;ethane;propane
CID 162520037
(2S)-2-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylpropane-1,2-diamine
CID 11666461
3-N-(7-chloroquinolin-4-yl)-1-N,1-N-diethylbutane-1,3-diamine
CID 10267118
4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride
CID 44537303
1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea
CID 44613083
1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylthiourea
CID 44613084
N-(7-chloroquinolin-4-yl)-N'-[2-(diethylamino)ethyl]-2-methylpropanimidamide
CID 118735280
7-chloro-N-[5-(4-chlorophenyl)-3-(diethylaminomethyl)-2-methylpyrrol-1-yl]quinolin-4-amine
CID 44568687
2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
CID 54005492

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)phenol?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)phenol (CID 547239) is 2-(4-chlorophenyl)sulfanyl-4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)phenol.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)phenol?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)phenol is CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(Sc2ccc(Cl)cc2)c1O.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)phenol?
The InChIKey is WBYWRCKFKLRPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3OS/c1-3-31(4-2)16-17-13-20(15-25(26(17)32)33-21-8-5-18(27)6-9-21)30-23-11-12-29-24-14-19(28)7-10-22(23)24/h5-15,32H,3-4,16H2,1-2H3,(H,29,30).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)phenol?
2-(4-chlorophenyl)sulfanyl-4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)phenol has a molecular weight of 498.48 g/mol, XLogP of 7.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)phenol is sourced from PubChem (CID 547239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).