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

C26H27NOS — CID 10341012

IUPAC4-(benzylsulfanylmethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
SMILESCOc1ccccc1-c1ccc2c(c1)C(CSCc1ccccc1)=CC(C)(C)N2
InChIInChI=1S/C26H27NOS/c1-26(2)16-21(18-29-17-19-9-5-4-6-10-19)23-15-20(13-14-24(23)27-26)22-11-7-8-12-25(22)28-3/h4-16,27H,17-18H2,1-3H3
InChIKeyMMEYJCDBDLRVJV-UHFFFAOYSA-N
MW401.58 g/mol
LogP6.88
Rot. Bonds6

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

4-(benzylsulfanylmethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline (PubChem CID 10341012) has the molecular formula C26H27NOS and a molecular weight of 401.58 g/mol. Its IUPAC name is 4-(benzylsulfanylmethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline.

Molecular Properties

Compound Name4-(benzylsulfanylmethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
PubChem CID10341012
Molecular FormulaC26H27NOS
Molecular Weight401.58 g/mol
Exact Mass401.18
IUPAC Name4-(benzylsulfanylmethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
SMILESCOc1ccccc1-c1ccc2c(c1)C(CSCc1ccccc1)=CC(C)(C)N2
InChIInChI=1S/C26H27NOS/c1-26(2)16-21(18-29-17-19-9-5-4-6-10-19)23-15-20(13-14-24(23)27-26)22-11-7-8-12-25(22)28-3/h4-16,27H,17-18H2,1-3H3
InChIKeyMMEYJCDBDLRVJV-UHFFFAOYSA-N
XLogP6.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.58
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(benzylsulfanylmethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(benzylsulfanylmethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline?
The IUPAC name of 4-(benzylsulfanylmethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline (CID 10341012) is 4-(benzylsulfanylmethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline.
What is the SMILES notation for 4-(benzylsulfanylmethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline?
The canonical SMILES for 4-(benzylsulfanylmethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline is COc1ccccc1-c1ccc2c(c1)C(CSCc1ccccc1)=CC(C)(C)N2.
What is the InChIKey of 4-(benzylsulfanylmethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline?
The InChIKey is MMEYJCDBDLRVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NOS/c1-26(2)16-21(18-29-17-19-9-5-4-6-10-19)23-15-20(13-14-24(23)27-26)22-11-7-8-12-25(22)28-3/h4-16,27H,17-18H2,1-3H3.
What are the key properties of 4-(benzylsulfanylmethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline?
4-(benzylsulfanylmethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline has a molecular weight of 401.58 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylsulfanylmethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline is sourced from PubChem (CID 10341012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).