2-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole

C18H14ClN3OS2 — CID 24626682

IUPAC2-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCc1ccc2cc(CSc3nnc(-c4cccs4)o3)c(Cl)nc2c1C
InChIInChI=1S/C18H14ClN3OS2/c1-10-5-6-12-8-13(16(19)20-15(12)11(10)2)9-25-18-22-21-17(23-18)14-4-3-7-24-14/h3-8H,9H2,1-2H3
InChIKeyKYCWSYJHWBDYMF-UHFFFAOYSA-N
MW387.92 g/mol
LogP5.91
Rot. Bonds4

About 2-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole

2-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 24626682) has the molecular formula C18H14ClN3OS2 and a molecular weight of 387.92 g/mol. Its IUPAC name is 2-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID24626682
Molecular FormulaC18H14ClN3OS2
Molecular Weight387.92 g/mol
Exact Mass387.03
IUPAC Name2-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESCc1ccc2cc(CSc3nnc(-c4cccs4)o3)c(Cl)nc2c1C
InChIInChI=1S/C18H14ClN3OS2/c1-10-5-6-12-8-13(16(19)20-15(12)11(10)2)9-25-18-22-21-17(23-18)14-4-3-7-24-14/h3-8H,9H2,1-2H3
InChIKeyKYCWSYJHWBDYMF-UHFFFAOYSA-N
XLogP5.91
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.92
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 24670825
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 35525962
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 35526015
2-(4-methylphenyl)-5-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 7816237
1-(3,4-dimethylphenyl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 38924205
5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1H-pyrimidine-2,4-dione
CID 131860509
2-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 43020956
2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 39531741
2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135690691
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 18138266
N-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-2-methoxy-N-(thiophen-2-ylmethyl)acetamide
CID 1459867
2-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 40764009

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 24626682) is 2-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole is Cc1ccc2cc(CSc3nnc(-c4cccs4)o3)c(Cl)nc2c1C.
What is the InChIKey of 2-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is KYCWSYJHWBDYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3OS2/c1-10-5-6-12-8-13(16(19)20-15(12)11(10)2)9-25-18-22-21-17(23-18)14-4-3-7-24-14/h3-8H,9H2,1-2H3.
What are the key properties of 2-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 387.92 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-7,8-dimethylquinolin-3-yl)methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 24626682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).