7-(2,5-difluorophenyl)-3-methyl-1-(3-methylphenyl)sulfanyl-3,4-dihydro-2H-quinoline

C23H21F2NS — CID 166991688

IUPAC7-(2,5-difluorophenyl)-3-methyl-1-(3-methylphenyl)sulfanyl-3,4-dihydro-2H-quinoline
SMILESCc1cccc(SN2CC(C)Cc3ccc(-c4cc(F)ccc4F)cc32)c1
InChIInChI=1S/C23H21F2NS/c1-15-4-3-5-20(11-15)27-26-14-16(2)10-18-7-6-17(12-23(18)26)21-13-19(24)8-9-22(21)25/h3-9,11-13,16H,10,14H2,1-2H3
InChIKeyDBEMFTMWQNKCLT-UHFFFAOYSA-N
MW381.49 g/mol
LogP6.65
Rot. Bonds3

About 7-(2,5-difluorophenyl)-3-methyl-1-(3-methylphenyl)sulfanyl-3,4-dihydro-2H-quinoline

7-(2,5-difluorophenyl)-3-methyl-1-(3-methylphenyl)sulfanyl-3,4-dihydro-2H-quinoline (PubChem CID 166991688) has the molecular formula C23H21F2NS and a molecular weight of 381.49 g/mol. Its IUPAC name is 7-(2,5-difluorophenyl)-3-methyl-1-(3-methylphenyl)sulfanyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name7-(2,5-difluorophenyl)-3-methyl-1-(3-methylphenyl)sulfanyl-3,4-dihydro-2H-quinoline
PubChem CID166991688
Molecular FormulaC23H21F2NS
Molecular Weight381.49 g/mol
Exact Mass381.14
IUPAC Name7-(2,5-difluorophenyl)-3-methyl-1-(3-methylphenyl)sulfanyl-3,4-dihydro-2H-quinoline
SMILESCc1cccc(SN2CC(C)Cc3ccc(-c4cc(F)ccc4F)cc32)c1
InChIInChI=1S/C23H21F2NS/c1-15-4-3-5-20(11-15)27-26-14-16(2)10-18-7-6-17(12-23(18)26)21-13-19(24)8-9-22(21)25/h3-9,11-13,16H,10,14H2,1-2H3
InChIKeyDBEMFTMWQNKCLT-UHFFFAOYSA-N
XLogP6.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.49
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(2,5-difluorophenyl)-3-methyl-1-(3-methylphenyl)sulfanyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 7-(2,5-difluorophenyl)-3-methyl-1-(3-methylphenyl)sulfanyl-3,4-dihydro-2H-quinoline (CID 166991688) is 7-(2,5-difluorophenyl)-3-methyl-1-(3-methylphenyl)sulfanyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 7-(2,5-difluorophenyl)-3-methyl-1-(3-methylphenyl)sulfanyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 7-(2,5-difluorophenyl)-3-methyl-1-(3-methylphenyl)sulfanyl-3,4-dihydro-2H-quinoline is Cc1cccc(SN2CC(C)Cc3ccc(-c4cc(F)ccc4F)cc32)c1.
What is the InChIKey of 7-(2,5-difluorophenyl)-3-methyl-1-(3-methylphenyl)sulfanyl-3,4-dihydro-2H-quinoline?
The InChIKey is DBEMFTMWQNKCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NS/c1-15-4-3-5-20(11-15)27-26-14-16(2)10-18-7-6-17(12-23(18)26)21-13-19(24)8-9-22(21)25/h3-9,11-13,16H,10,14H2,1-2H3.
What are the key properties of 7-(2,5-difluorophenyl)-3-methyl-1-(3-methylphenyl)sulfanyl-3,4-dihydro-2H-quinoline?
7-(2,5-difluorophenyl)-3-methyl-1-(3-methylphenyl)sulfanyl-3,4-dihydro-2H-quinoline has a molecular weight of 381.49 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-difluorophenyl)-3-methyl-1-(3-methylphenyl)sulfanyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 166991688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).