6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)-1H-quinoline

C26H27NOS — CID 16660985

IUPAC6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)-1H-quinoline
SMILESCOc1ccccc1-c1ccc2c(c1CSc1ccccc1)C(C)=CC(C)(C)N2
InChIInChI=1S/C26H27NOS/c1-18-16-26(2,3)27-23-15-14-20(21-12-8-9-13-24(21)28-4)22(25(18)23)17-29-19-10-6-5-7-11-19/h5-16,27H,17H2,1-4H3
InChIKeyUHTRMFVHWYKCKE-UHFFFAOYSA-N
MW401.58 g/mol
LogP7.26
Rot. Bonds5

About 6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)-1H-quinoline

6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)-1H-quinoline (PubChem CID 16660985) has the molecular formula C26H27NOS and a molecular weight of 401.58 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)-1H-quinoline.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)-1H-quinoline
PubChem CID16660985
Molecular FormulaC26H27NOS
Molecular Weight401.58 g/mol
Exact Mass401.18
IUPAC Name6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)-1H-quinoline
SMILESCOc1ccccc1-c1ccc2c(c1CSc1ccccc1)C(C)=CC(C)(C)N2
InChIInChI=1S/C26H27NOS/c1-18-16-26(2,3)27-23-15-14-20(21-12-8-9-13-24(21)28-4)22(25(18)23)17-29-19-10-6-5-7-11-19/h5-16,27H,17H2,1-4H3
InChIKeyUHTRMFVHWYKCKE-UHFFFAOYSA-N
XLogP7.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.58
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)-1H-quinoline?
The IUPAC name of 6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)-1H-quinoline (CID 16660985) is 6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)-1H-quinoline.
What is the SMILES notation for 6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)-1H-quinoline?
The canonical SMILES for 6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)-1H-quinoline is COc1ccccc1-c1ccc2c(c1CSc1ccccc1)C(C)=CC(C)(C)N2.
What is the InChIKey of 6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)-1H-quinoline?
The InChIKey is UHTRMFVHWYKCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NOS/c1-18-16-26(2,3)27-23-15-14-20(21-12-8-9-13-24(21)28-4)22(25(18)23)17-29-19-10-6-5-7-11-19/h5-16,27H,17H2,1-4H3.
What are the key properties of 6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)-1H-quinoline?
6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)-1H-quinoline has a molecular weight of 401.58 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)-1H-quinoline is sourced from PubChem (CID 16660985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).