4-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline

C25H24ClNOS — CID 10070842

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
SMILESCOc1ccccc1-c1ccc2c(c1)C(CSc1ccc(Cl)cc1)=CC(C)(C)N2
InChIInChI=1S/C25H24ClNOS/c1-25(2)15-18(16-29-20-11-9-19(26)10-12-20)22-14-17(8-13-23(22)27-25)21-6-4-5-7-24(21)28-3/h4-15,27H,16H2,1-3H3
InChIKeyDKLYGWOPRPJURQ-UHFFFAOYSA-N
MW421.99 g/mol
LogP7.40
Rot. Bonds5

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

4-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline (PubChem CID 10070842) has the molecular formula C25H24ClNOS and a molecular weight of 421.99 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
PubChem CID10070842
Molecular FormulaC25H24ClNOS
Molecular Weight421.99 g/mol
Exact Mass421.13
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
SMILESCOc1ccccc1-c1ccc2c(c1)C(CSc1ccc(Cl)cc1)=CC(C)(C)N2
InChIInChI=1S/C25H24ClNOS/c1-25(2)15-18(16-29-20-11-9-19(26)10-12-20)22-14-17(8-13-23(22)27-25)21-6-4-5-7-24(21)28-3/h4-15,27H,16H2,1-3H3
InChIKeyDKLYGWOPRPJURQ-UHFFFAOYSA-N
XLogP7.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.99
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline (CID 10070842) is 4-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline is COc1ccccc1-c1ccc2c(c1)C(CSc1ccc(Cl)cc1)=CC(C)(C)N2.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline?
The InChIKey is DKLYGWOPRPJURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNOS/c1-25(2)15-18(16-29-20-11-9-19(26)10-12-20)22-14-17(8-13-23(22)27-25)21-6-4-5-7-24(21)28-3/h4-15,27H,16H2,1-3H3.
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline?
4-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline has a molecular weight of 421.99 g/mol, XLogP of 7.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline is sourced from PubChem (CID 10070842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).