(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione

C36H28Cl2N8O2S2 — CID 161309688

About (1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione

(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione (PubChem CID 161309688) has the molecular formula C36H28Cl2N8O2S2 and a molecular weight of 739.71 g/mol. Its IUPAC name is (1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: (1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione
• PubChem CID: 161309688
• Molecular Formula: C36H28Cl2N8O2S2
• Molecular Weight: 739.71 g/mol
• Exact Mass: 738.12
• IUPAC Name: (1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione
• SMILES: Cc1nnc(-c2nc3c(Cl)cccc3cc2[C@H](C)N)s1.Cc1nnc(-c2nc3c(Cl)cccc3cc2[C@H](C)N2C(=O)c3ccccc3C2=O)s1
• InChI: InChI=1S/C22H15ClN4O2S.C14H13ClN4S/c1-11(27-21(28)14-7-3-4-8-15(14)22(27)29)16-10-13-6-5-9-17(23)18(13)24-19(16)20-26-25-12(2)30-20;1-7(16)10-6-9-4-3-5-11(15)12(9)17-13(10)14-19-18-8(2)20-14/h3-11H,1-2H3;3-7H,16H2,1-2H3/t11-;7-/m00/s1
• InChIKey: VISILMFKZFAOAX-VNZOWGDASA-N
• XLogP: 8.81
• TPSA: 140.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.71
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione?

The IUPAC name of (1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione (CID 161309688) is (1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for (1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione?

The canonical SMILES for (1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione is Cc1nnc(-c2nc3c(Cl)cccc3cc2[C@H](C)N)s1.Cc1nnc(-c2nc3c(Cl)cccc3cc2[C@H](C)N2C(=O)c3ccccc3C2=O)s1.

What is the InChIKey of (1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione?

The InChIKey is VISILMFKZFAOAX-VNZOWGDASA-N. The full InChI is InChI=1S/C22H15ClN4O2S.C14H13ClN4S/c1-11(27-21(28)14-7-3-4-8-15(14)22(27)29)16-10-13-6-5-9-17(23)18(13)24-19(16)20-26-25-12(2)30-20;1-7(16)10-6-9-4-3-5-11(15)12(9)17-13(10)14-19-18-8(2)20-14/h3-11H,1-2H3;3-7H,16H2,1-2H3/t11-;7-/m00/s1.

What are the key properties of (1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione?

(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione has a molecular weight of 739.71 g/mol, XLogP of 8.81, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethanamine;2-[(1S)-1-[8-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)quinolin-3-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 161309688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).