N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide

C22H16Cl2N4OS2 — CID 4042907

About N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide

N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide (PubChem CID 4042907) has the molecular formula C22H16Cl2N4OS2 and a molecular weight of 487.44 g/mol. Its IUPAC name is N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
• PubChem CID: 4042907
• Molecular Formula: C22H16Cl2N4OS2
• Molecular Weight: 487.44 g/mol
• Exact Mass: 486.01
• IUPAC Name: N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
• SMILES: O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)c1c2c(nc3ccccc13)CCC2
• InChI: InChI=1S/C22H16Cl2N4OS2/c23-15-7-4-8-16(24)14(15)11-30-22-28-27-21(31-22)26-20(29)19-12-5-1-2-9-17(12)25-18-10-3-6-13(18)19/h1-2,4-5,7-9H,3,6,10-11H2,(H,26,27,29)
• InChIKey: ZTZHVVDKUPHDCH-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.44
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide?

The IUPAC name of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide (CID 4042907) is N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide.

What is the SMILES notation for N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide?

The canonical SMILES for N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide is O=C(Nc1nnc(SCc2c(Cl)cccc2Cl)s1)c1c2c(nc3ccccc13)CCC2.

What is the InChIKey of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide?

The InChIKey is ZTZHVVDKUPHDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4OS2/c23-15-7-4-8-16(24)14(15)11-30-22-28-27-21(31-22)26-20(29)19-12-5-1-2-9-17(12)25-18-10-3-6-13(18)19/h1-2,4-5,7-9H,3,6,10-11H2,(H,26,27,29).

What are the key properties of N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide?

N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide has a molecular weight of 487.44 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide is sourced from PubChem (CID 4042907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).