3,5-dichloro-N-[2-(2-chloro-6-methoxyquinolin-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide

C22H14Cl3N3O3S2 — CID 10929578

About 3,5-dichloro-N-[2-(2-chloro-6-methoxyquinolin-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide

3,5-dichloro-N-[2-(2-chloro-6-methoxyquinolin-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 10929578) has the molecular formula C22H14Cl3N3O3S2 and a molecular weight of 538.87 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-(2-chloro-6-methoxyquinolin-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[2-(2-chloro-6-methoxyquinolin-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 10929578
• Molecular Formula: C22H14Cl3N3O3S2
• Molecular Weight: 538.87 g/mol
• Exact Mass: 536.95
• IUPAC Name: 3,5-dichloro-N-[2-(2-chloro-6-methoxyquinolin-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide
• SMILES: COc1ccc2nc(Cl)c(C3SCC(=O)N3NC(=O)c3sc4ccc(Cl)cc4c3Cl)cc2c1
• InChI: InChI=1S/C22H14Cl3N3O3S2/c1-31-12-3-4-15-10(6-12)7-14(20(25)26-15)22-28(17(29)9-32-22)27-21(30)19-18(24)13-8-11(23)2-5-16(13)33-19/h2-8,22H,9H2,1H3,(H,27,30)
• InChIKey: JMDWNDXDUJBOFN-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.87
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-(2-chloro-6-methoxyquinolin-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3,5-dichloro-N-[2-(2-chloro-6-methoxyquinolin-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 10929578) is 3,5-dichloro-N-[2-(2-chloro-6-methoxyquinolin-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3,5-dichloro-N-[2-(2-chloro-6-methoxyquinolin-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3,5-dichloro-N-[2-(2-chloro-6-methoxyquinolin-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide is COc1ccc2nc(Cl)c(C3SCC(=O)N3NC(=O)c3sc4ccc(Cl)cc4c3Cl)cc2c1.

What is the InChIKey of 3,5-dichloro-N-[2-(2-chloro-6-methoxyquinolin-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is JMDWNDXDUJBOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl3N3O3S2/c1-31-12-3-4-15-10(6-12)7-14(20(25)26-15)22-28(17(29)9-32-22)27-21(30)19-18(24)13-8-11(23)2-5-16(13)33-19/h2-8,22H,9H2,1H3,(H,27,30).

What are the key properties of 3,5-dichloro-N-[2-(2-chloro-6-methoxyquinolin-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide?

3,5-dichloro-N-[2-(2-chloro-6-methoxyquinolin-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 538.87 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[2-(2-chloro-6-methoxyquinolin-3-yl)-4-oxo-1,3-thiazolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10929578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).