2-methyl-5-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3,4-thiadiazole

C30H21N3S2 — CID 56641748

IUPAC2-methyl-5-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3,4-thiadiazole
SMILESCc1nnc(Sc2c(-c3ccc(-c4ccccc4)cc3)nc3ccccc3c2-c2ccccc2)s1
InChIInChI=1S/C30H21N3S2/c1-20-32-33-30(34-20)35-29-27(23-12-6-3-7-13-23)25-14-8-9-15-26(25)31-28(29)24-18-16-22(17-19-24)21-10-4-2-5-11-21/h2-19H,1H3
InChIKeyUGVPMDGWPZDEQE-UHFFFAOYSA-N
MW487.65 g/mol
LogP8.55
Rot. Bonds5

About 2-methyl-5-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3,4-thiadiazole

2-methyl-5-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3,4-thiadiazole (PubChem CID 56641748) has the molecular formula C30H21N3S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 2-methyl-5-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3,4-thiadiazole
PubChem CID56641748
Molecular FormulaC30H21N3S2
Molecular Weight487.65 g/mol
Exact Mass487.12
IUPAC Name2-methyl-5-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3,4-thiadiazole
SMILESCc1nnc(Sc2c(-c3ccc(-c4ccccc4)cc3)nc3ccccc3c2-c2ccccc2)s1
InChIInChI=1S/C30H21N3S2/c1-20-32-33-30(34-20)35-29-27(23-12-6-3-7-13-23)25-14-8-9-15-26(25)31-28(29)24-18-16-22(17-19-24)21-10-4-2-5-11-21/h2-19H,1H3
InChIKeyUGVPMDGWPZDEQE-UHFFFAOYSA-N
XLogP8.55
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.65
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3,4-thiadiazole (CID 56641748) is 2-methyl-5-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3,4-thiadiazole is Cc1nnc(Sc2c(-c3ccc(-c4ccccc4)cc3)nc3ccccc3c2-c2ccccc2)s1.
What is the InChIKey of 2-methyl-5-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3,4-thiadiazole?
The InChIKey is UGVPMDGWPZDEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3S2/c1-20-32-33-30(34-20)35-29-27(23-12-6-3-7-13-23)25-14-8-9-15-26(25)31-28(29)24-18-16-22(17-19-24)21-10-4-2-5-11-21/h2-19H,1H3.
What are the key properties of 2-methyl-5-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3,4-thiadiazole?
2-methyl-5-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3,4-thiadiazole has a molecular weight of 487.65 g/mol, XLogP of 8.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-phenyl-2-(4-phenylphenyl)quinolin-3-yl]sulfanyl-1,3,4-thiadiazole is sourced from PubChem (CID 56641748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).