2-methyl-5-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3,4-thiadiazole

C25H19N3S2 — CID 56641745

IUPAC2-methyl-5-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3,4-thiadiazole
SMILESCc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2nnc(C)s2)cc1
InChIInChI=1S/C25H19N3S2/c1-16-12-14-19(15-13-16)23-24(30-25-28-27-17(2)29-25)22(18-8-4-3-5-9-18)20-10-6-7-11-21(20)26-23/h3-15H,1-2H3
InChIKeyKESMLNKICIYBEX-UHFFFAOYSA-N
MW425.58 g/mol
LogP7.19
Rot. Bonds4

About 2-methyl-5-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3,4-thiadiazole

2-methyl-5-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3,4-thiadiazole (PubChem CID 56641745) has the molecular formula C25H19N3S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-methyl-5-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3,4-thiadiazole
PubChem CID56641745
Molecular FormulaC25H19N3S2
Molecular Weight425.58 g/mol
Exact Mass425.10
IUPAC Name2-methyl-5-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3,4-thiadiazole
SMILESCc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2nnc(C)s2)cc1
InChIInChI=1S/C25H19N3S2/c1-16-12-14-19(15-13-16)23-24(30-25-28-27-17(2)29-25)22(18-8-4-3-5-9-18)20-10-6-7-11-21(20)26-23/h3-15H,1-2H3
InChIKeyKESMLNKICIYBEX-UHFFFAOYSA-N
XLogP7.19
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3,4-thiadiazole (CID 56641745) is 2-methyl-5-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3,4-thiadiazole is Cc1ccc(-c2nc3ccccc3c(-c3ccccc3)c2Sc2nnc(C)s2)cc1.
What is the InChIKey of 2-methyl-5-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3,4-thiadiazole?
The InChIKey is KESMLNKICIYBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3S2/c1-16-12-14-19(15-13-16)23-24(30-25-28-27-17(2)29-25)22(18-8-4-3-5-9-18)20-10-6-7-11-21(20)26-23/h3-15H,1-2H3.
What are the key properties of 2-methyl-5-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3,4-thiadiazole?
2-methyl-5-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3,4-thiadiazole has a molecular weight of 425.58 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(4-methylphenyl)-4-phenylquinolin-3-yl]sulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 56641745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).