N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide

C28H28N4O3S2 — CID 43964343

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 43964343) has the molecular formula C28H28N4O3S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide
• PubChem CID: 43964343
• Molecular Formula: C28H28N4O3S2
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.16
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide
• SMILES: COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3cc(-c4cccs4)nc4ccccc34)nc12
• InChI: InChI=1S/C28H28N4O3S2/c1-31(2)14-8-15-32(28-30-25-22(34-3)12-13-23(35-4)26(25)37-28)27(33)19-17-21(24-11-7-16-36-24)29-20-10-6-5-9-18(19)20/h5-7,9-13,16-17H,8,14-15H2,1-4H3
• InChIKey: LUQSDEDEDTWIKH-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 67.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide?

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide (CID 43964343) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide.

What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide?

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide is COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3cc(-c4cccs4)nc4ccccc34)nc12.

What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide?

The InChIKey is LUQSDEDEDTWIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3S2/c1-31(2)14-8-15-32(28-30-25-22(34-3)12-13-23(35-4)26(25)37-28)27(33)19-17-21(24-11-7-16-36-24)29-20-10-6-5-9-18(19)20/h5-7,9-13,16-17H,8,14-15H2,1-4H3.

What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide?

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 532.69 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 43964343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).