N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylquinoline-4-carboxamide

C21H12BrN3OS3 — CID 71592345

About N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylquinoline-4-carboxamide

N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylquinoline-4-carboxamide (PubChem CID 71592345) has the molecular formula C21H12BrN3OS3 and a molecular weight of 498.45 g/mol. Its IUPAC name is N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylquinoline-4-carboxamide
• PubChem CID: 71592345
• Molecular Formula: C21H12BrN3OS3
• Molecular Weight: 498.45 g/mol
• Exact Mass: 496.93
• IUPAC Name: N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylquinoline-4-carboxamide
• SMILES: O=C(Nc1nc(-c2ccc(Br)s2)cs1)c1cc(-c2cccs2)nc2ccccc12
• InChI: InChI=1S/C21H12BrN3OS3/c22-19-8-7-18(29-19)16-11-28-21(24-16)25-20(26)13-10-15(17-6-3-9-27-17)23-14-5-2-1-4-12(13)14/h1-11H,(H,24,25,26)
• InChIKey: HQOUHJZEDVQZAI-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 54.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.45
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylquinoline-4-carboxamide?

The IUPAC name of N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylquinoline-4-carboxamide (CID 71592345) is N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylquinoline-4-carboxamide.

What is the SMILES notation for N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylquinoline-4-carboxamide?

The canonical SMILES for N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylquinoline-4-carboxamide is O=C(Nc1nc(-c2ccc(Br)s2)cs1)c1cc(-c2cccs2)nc2ccccc12.

What is the InChIKey of N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylquinoline-4-carboxamide?

The InChIKey is HQOUHJZEDVQZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrN3OS3/c22-19-8-7-18(29-19)16-11-28-21(24-16)25-20(26)13-10-15(17-6-3-9-27-17)23-14-5-2-1-4-12(13)14/h1-11H,(H,24,25,26).

What are the key properties of N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylquinoline-4-carboxamide?

N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylquinoline-4-carboxamide has a molecular weight of 498.45 g/mol, XLogP of 7.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-2-thiophen-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 71592345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).