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

C27H29NOS — CID 10001914

IUPAC6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
SMILESCOc1ccccc1-c1ccc2c(c1)C(CSCCc1ccccc1)=CC(C)(C)N2
InChIInChI=1S/C27H29NOS/c1-27(2)18-22(19-30-16-15-20-9-5-4-6-10-20)24-17-21(13-14-25(24)28-27)23-11-7-8-12-26(23)29-3/h4-14,17-18,28H,15-16,19H2,1-3H3
InChIKeyLRGXRETVCQTMNN-UHFFFAOYSA-N
MW415.60 g/mol
LogP6.93
Rot. Bonds7

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

6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline (PubChem CID 10001914) has the molecular formula C27H29NOS and a molecular weight of 415.60 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
PubChem CID10001914
Molecular FormulaC27H29NOS
Molecular Weight415.60 g/mol
Exact Mass415.20
IUPAC Name6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
SMILESCOc1ccccc1-c1ccc2c(c1)C(CSCCc1ccccc1)=CC(C)(C)N2
InChIInChI=1S/C27H29NOS/c1-27(2)18-22(19-30-16-15-20-9-5-4-6-10-20)24-17-21(13-14-25(24)28-27)23-11-7-8-12-26(23)29-3/h4-14,17-18,28H,15-16,19H2,1-3H3
InChIKeyLRGXRETVCQTMNN-UHFFFAOYSA-N
XLogP6.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.60
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
The IUPAC name of 6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline (CID 10001914) is 6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline.
What is the SMILES notation for 6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
The canonical SMILES for 6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline is COc1ccccc1-c1ccc2c(c1)C(CSCCc1ccccc1)=CC(C)(C)N2.
What is the InChIKey of 6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
The InChIKey is LRGXRETVCQTMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NOS/c1-27(2)18-22(19-30-16-15-20-9-5-4-6-10-20)24-17-21(13-14-25(24)28-27)23-11-7-8-12-26(23)29-3/h4-14,17-18,28H,15-16,19H2,1-3H3.
What are the key properties of 6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline has a molecular weight of 415.60 g/mol, XLogP of 6.93, 7 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-(2-phenylethylsulfanylmethyl)-1H-quinoline is sourced from PubChem (CID 10001914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).