(4-chlorophenyl)-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]methanethiol

C25H24ClNOS — CID 87724451

IUPAC(4-chlorophenyl)-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]methanethiol
SMILESCOc1ccccc1-c1ccc2c(c1)C(C(S)c1ccc(Cl)cc1)=CC(C)(C)N2
InChIInChI=1S/C25H24ClNOS/c1-25(2)15-21(24(29)16-8-11-18(26)12-9-16)20-14-17(10-13-22(20)27-25)19-6-4-5-7-23(19)28-3/h4-15,24,27,29H,1-3H3
InChIKeyACJATDTUBGXSPM-UHFFFAOYSA-N
MW421.99 g/mol
LogP7.27
Rot. Bonds4

About (4-chlorophenyl)-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]methanethiol

(4-chlorophenyl)-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]methanethiol (PubChem CID 87724451) has the molecular formula C25H24ClNOS and a molecular weight of 421.99 g/mol. Its IUPAC name is (4-chlorophenyl)-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]methanethiol.

Molecular Properties

Compound Name(4-chlorophenyl)-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]methanethiol
PubChem CID87724451
Molecular FormulaC25H24ClNOS
Molecular Weight421.99 g/mol
Exact Mass421.13
IUPAC Name(4-chlorophenyl)-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]methanethiol
SMILESCOc1ccccc1-c1ccc2c(c1)C(C(S)c1ccc(Cl)cc1)=CC(C)(C)N2
InChIInChI=1S/C25H24ClNOS/c1-25(2)15-21(24(29)16-8-11-18(26)12-9-16)20-14-17(10-13-22(20)27-25)19-6-4-5-7-23(19)28-3/h4-15,24,27,29H,1-3H3
InChIKeyACJATDTUBGXSPM-UHFFFAOYSA-N
XLogP7.27
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.99
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4-chlorophenyl)-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]methanethiol with MolForge

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Related Compounds

4-(1-methoxyethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
CID 23648072
2-(4-chlorophenyl)ethanol;4-[1-[2-(4-chlorophenyl)ethoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
CID 69154032
4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
CID 10479191
6-(2-methoxyphenyl)-2,2-dimethyl-4-[phenyl(prop-2-enoxy)methyl]-1H-quinoline
CID 10001663
4-(1-but-2-enoxyethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
CID 69153338
6-(2-methoxyphenyl)-2,2-dimethyl-4-(1-prop-2-enoxybut-3-enyl)-1H-quinoline
CID 10362131
6-(2-methoxyphenyl)-2,2-dimethyl-4-[2-(1-phenylethoxy)ethyl]-1H-quinoline
CID 10387054
(E)-3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoic acid
CID 22566514
6-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enoxymethyl)-1H-quinoline
CID 10314903
ethyl 3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoate
CID 69153236
N-[2-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]ethyl]prop-2-en-1-amine
CID 10247176
6-(4-fluorophenyl)-2,2,4-trimethyl-1H-quinoline
CID 23433471

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]methanethiol?
The IUPAC name of (4-chlorophenyl)-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]methanethiol (CID 87724451) is (4-chlorophenyl)-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]methanethiol.
What is the SMILES notation for (4-chlorophenyl)-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]methanethiol?
The canonical SMILES for (4-chlorophenyl)-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]methanethiol is COc1ccccc1-c1ccc2c(c1)C(C(S)c1ccc(Cl)cc1)=CC(C)(C)N2.
What is the InChIKey of (4-chlorophenyl)-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]methanethiol?
The InChIKey is ACJATDTUBGXSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNOS/c1-25(2)15-21(24(29)16-8-11-18(26)12-9-16)20-14-17(10-13-22(20)27-25)19-6-4-5-7-23(19)28-3/h4-15,24,27,29H,1-3H3.
What are the key properties of (4-chlorophenyl)-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]methanethiol?
(4-chlorophenyl)-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]methanethiol has a molecular weight of 421.99 g/mol, XLogP of 7.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]methanethiol is sourced from PubChem (CID 87724451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).