6-(2-methoxyphenyl)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1H-quinoline

C25H25NOS — CID 10318044

IUPAC6-(2-methoxyphenyl)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1H-quinoline
SMILESCOc1ccccc1-c1ccc2c(c1)C(CSc1ccccc1)=CC(C)(C)N2
InChIInChI=1S/C25H25NOS/c1-25(2)16-19(17-28-20-9-5-4-6-10-20)22-15-18(13-14-23(22)26-25)21-11-7-8-12-24(21)27-3/h4-16,26H,17H2,1-3H3
InChIKeyZFOXXXRGHGCJGP-UHFFFAOYSA-N
MW387.55 g/mol
LogP6.74
Rot. Bonds5

About 6-(2-methoxyphenyl)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1H-quinoline

6-(2-methoxyphenyl)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1H-quinoline (PubChem CID 10318044) has the molecular formula C25H25NOS and a molecular weight of 387.55 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1H-quinoline.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1H-quinoline
PubChem CID10318044
Molecular FormulaC25H25NOS
Molecular Weight387.55 g/mol
Exact Mass387.17
IUPAC Name6-(2-methoxyphenyl)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1H-quinoline
SMILESCOc1ccccc1-c1ccc2c(c1)C(CSc1ccccc1)=CC(C)(C)N2
InChIInChI=1S/C25H25NOS/c1-25(2)16-19(17-28-20-9-5-4-6-10-20)22-15-18(13-14-23(22)26-25)21-11-7-8-12-24(21)27-3/h4-16,26H,17H2,1-3H3
InChIKeyZFOXXXRGHGCJGP-UHFFFAOYSA-N
XLogP6.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.55
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1H-quinoline?
The IUPAC name of 6-(2-methoxyphenyl)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1H-quinoline (CID 10318044) is 6-(2-methoxyphenyl)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1H-quinoline.
What is the SMILES notation for 6-(2-methoxyphenyl)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1H-quinoline?
The canonical SMILES for 6-(2-methoxyphenyl)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1H-quinoline is COc1ccccc1-c1ccc2c(c1)C(CSc1ccccc1)=CC(C)(C)N2.
What is the InChIKey of 6-(2-methoxyphenyl)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1H-quinoline?
The InChIKey is ZFOXXXRGHGCJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NOS/c1-25(2)16-19(17-28-20-9-5-4-6-10-20)22-15-18(13-14-23(22)26-25)21-11-7-8-12-24(21)27-3/h4-16,26H,17H2,1-3H3.
What are the key properties of 6-(2-methoxyphenyl)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1H-quinoline?
6-(2-methoxyphenyl)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1H-quinoline has a molecular weight of 387.55 g/mol, XLogP of 6.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-2,2-dimethyl-4-(phenylsulfanylmethyl)-1H-quinoline is sourced from PubChem (CID 10318044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).