4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline

C25H23Cl2NOS — CID 10479191

IUPAC4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
SMILESCOc1ccccc1-c1ccc2c(c1)C(CSc1cc(Cl)cc(Cl)c1)=CC(C)(C)N2
InChIInChI=1S/C25H23Cl2NOS/c1-25(2)14-17(15-30-20-12-18(26)11-19(27)13-20)22-10-16(8-9-23(22)28-25)21-6-4-5-7-24(21)29-3/h4-14,28H,15H2,1-3H3
InChIKeyXHCXXTGHRPYMPX-UHFFFAOYSA-N
MW456.44 g/mol
LogP8.05
Rot. Bonds5

About 4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline

4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline (PubChem CID 10479191) has the molecular formula C25H23Cl2NOS and a molecular weight of 456.44 g/mol. Its IUPAC name is 4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline.

Molecular Properties

Compound Name4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
PubChem CID10479191
Molecular FormulaC25H23Cl2NOS
Molecular Weight456.44 g/mol
Exact Mass455.09
IUPAC Name4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
SMILESCOc1ccccc1-c1ccc2c(c1)C(CSc1cc(Cl)cc(Cl)c1)=CC(C)(C)N2
InChIInChI=1S/C25H23Cl2NOS/c1-25(2)14-17(15-30-20-12-18(26)11-19(27)13-20)22-10-16(8-9-23(22)28-25)21-6-4-5-7-24(21)29-3/h4-14,28H,15H2,1-3H3
InChIKeyXHCXXTGHRPYMPX-UHFFFAOYSA-N
XLogP8.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.44
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]methanethiol
CID 87724451
6-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enoxymethyl)-1H-quinoline
CID 10314903
6-(2-methoxyphenyl)-2,2-dimethyl-4-[2-(1-phenylethoxy)ethyl]-1H-quinoline
CID 10387054
N-[2-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]ethyl]prop-2-en-1-amine
CID 10247176
6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
CID 10343495
4-(1-methoxyethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
CID 23648072
2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-(2-phenylphenyl)-1H-quinoline
CID 10367062
6-(2-methoxyphenyl)-2,2-dimethyl-4-[phenyl(prop-2-enoxy)methyl]-1H-quinoline
CID 10001663
(E)-3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoic acid
CID 22566514
6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)-1H-quinoline
CID 16660985
2-(4-chlorophenyl)ethanol;4-[1-[2-(4-chlorophenyl)ethoxy]ethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
CID 69154032
ethyl 3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoate
CID 69153236

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline?
The IUPAC name of 4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline (CID 10479191) is 4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline.
What is the SMILES notation for 4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline?
The canonical SMILES for 4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline is COc1ccccc1-c1ccc2c(c1)C(CSc1cc(Cl)cc(Cl)c1)=CC(C)(C)N2.
What is the InChIKey of 4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline?
The InChIKey is XHCXXTGHRPYMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2NOS/c1-25(2)14-17(15-30-20-12-18(26)11-19(27)13-20)22-10-16(8-9-23(22)28-25)21-6-4-5-7-24(21)29-3/h4-14,28H,15H2,1-3H3.
What are the key properties of 4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline?
4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline has a molecular weight of 456.44 g/mol, XLogP of 8.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline is sourced from PubChem (CID 10479191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).