N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide

C27H17BrN4OS2 — CID 43965952

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 43965952) has the molecular formula C27H17BrN4OS2 and a molecular weight of 557.50 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide
• PubChem CID: 43965952
• Molecular Formula: C27H17BrN4OS2
• Molecular Weight: 557.50 g/mol
• Exact Mass: 556.00
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide
• SMILES: O=C(c1cc(-c2cccs2)nc2ccccc12)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C27H17BrN4OS2/c28-18-9-10-22-25(13-18)35-27(31-22)32(16-17-5-3-11-29-15-17)26(33)20-14-23(24-8-4-12-34-24)30-21-7-2-1-6-19(20)21/h1-15H,16H2
• InChIKey: PDJQXAGARQENSV-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 58.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.50
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide (CID 43965952) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide is O=C(c1cc(-c2cccs2)nc2ccccc12)N(Cc1cccnc1)c1nc2ccc(Br)cc2s1.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide?

The InChIKey is PDJQXAGARQENSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BrN4OS2/c28-18-9-10-22-25(13-18)35-27(31-22)32(16-17-5-3-11-29-15-17)26(33)20-14-23(24-8-4-12-34-24)30-21-7-2-1-6-19(20)21/h1-15H,16H2.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 557.50 g/mol, XLogP of 7.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 43965952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).