6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline

C28H31NO2S — CID 10343495

IUPAC6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
SMILESCOc1ccc(OC)c(-c2ccc3c(c2)C(CSCCc2ccccc2)=CC(C)(C)N3)c1
InChIInChI=1S/C28H31NO2S/c1-28(2)18-22(19-32-15-14-20-8-6-5-7-9-20)24-16-21(10-12-26(24)29-28)25-17-23(30-3)11-13-27(25)31-4/h5-13,16-18,29H,14-15,19H2,1-4H3
InChIKeyFGBRDKXWKNRXPK-UHFFFAOYSA-N
MW445.63 g/mol
LogP6.93
Rot. Bonds8

About 6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline

6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline (PubChem CID 10343495) has the molecular formula C28H31NO2S and a molecular weight of 445.63 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
PubChem CID10343495
Molecular FormulaC28H31NO2S
Molecular Weight445.63 g/mol
Exact Mass445.21
IUPAC Name6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
SMILESCOc1ccc(OC)c(-c2ccc3c(c2)C(CSCCc2ccccc2)=CC(C)(C)N3)c1
InChIInChI=1S/C28H31NO2S/c1-28(2)18-22(19-32-15-14-20-8-6-5-7-9-20)24-16-21(10-12-26(24)29-28)25-17-23(30-3)11-13-27(25)31-4/h5-13,16-18,29H,14-15,19H2,1-4H3
InChIKeyFGBRDKXWKNRXPK-UHFFFAOYSA-N
XLogP6.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.63
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-(2-phenylphenyl)-1H-quinoline
CID 10367062
6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate
CID 86592902
6-(2-fluorocyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline
CID 142866238
4-[(3,5-dichlorophenyl)sulfanylmethyl]-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
CID 10479191
6-(2-methoxy-5-propan-2-ylphenyl)-2,2-dimethyl-4-(prop-2-enylsulfanylmethyl)-1H-quinoline;(2,2,4-trimethyl-1H-quinolin-6-yl) trifluoromethanesulfonate
CID 86592913
6-(2-methoxyphenyl)-2,2-dimethyl-4-[2-(1-phenylethoxy)ethyl]-1H-quinoline
CID 10387054
6-(2-methoxyphenyl)-2,2-dimethyl-4-(prop-2-enoxymethyl)-1H-quinoline
CID 10314903
N-[2-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]ethyl]prop-2-en-1-amine
CID 10247176
2-[4-(2,5-dimethoxyphenyl)phenyl]-1,4-dimethoxybenzene
CID 172792841
4-(1-methoxyethyl)-6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinoline
CID 23648072
4-(2,5-dimethoxyphenyl)-2-[(2-phenylethylamino)methyl]phenol
CID 45488367
(E)-3-[6-(2-methoxyphenyl)-2,2-dimethyl-1H-quinolin-4-yl]prop-2-enoic acid
CID 22566514

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
The IUPAC name of 6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline (CID 10343495) is 6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline is COc1ccc(OC)c(-c2ccc3c(c2)C(CSCCc2ccccc2)=CC(C)(C)N3)c1.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
The InChIKey is FGBRDKXWKNRXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO2S/c1-28(2)18-22(19-32-15-14-20-8-6-5-7-9-20)24-16-21(10-12-26(24)29-28)25-17-23(30-3)11-13-27(25)31-4/h5-13,16-18,29H,14-15,19H2,1-4H3.
What are the key properties of 6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline?
6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline has a molecular weight of 445.63 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)-2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-1H-quinoline is sourced from PubChem (CID 10343495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).