4-(5-bromothiophen-2-yl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C21H20BrN3O2S — CID 3304695

About 4-(5-bromothiophen-2-yl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

4-(5-bromothiophen-2-yl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 3304695) has the molecular formula C21H20BrN3O2S and a molecular weight of 458.38 g/mol. Its IUPAC name is 4-(5-bromothiophen-2-yl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-(5-bromothiophen-2-yl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 3304695
• Molecular Formula: C21H20BrN3O2S
• Molecular Weight: 458.38 g/mol
• Exact Mass: 457.05
• IUPAC Name: 4-(5-bromothiophen-2-yl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2cc(C)ccn2)C(c2ccc(Br)s2)C2=C(CCCC2=O)N1
• InChI: InChI=1S/C21H20BrN3O2S/c1-11-8-9-23-17(10-11)25-21(27)18-12(2)24-13-4-3-5-14(26)19(13)20(18)15-6-7-16(22)28-15/h6-10,20,24H,3-5H2,1-2H3,(H,23,25,27)
• InChIKey: DTJOWTLPXKZNIM-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.38
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromothiophen-2-yl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of 4-(5-bromothiophen-2-yl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 3304695) is 4-(5-bromothiophen-2-yl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for 4-(5-bromothiophen-2-yl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The canonical SMILES for 4-(5-bromothiophen-2-yl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2cc(C)ccn2)C(c2ccc(Br)s2)C2=C(CCCC2=O)N1.

What is the InChIKey of 4-(5-bromothiophen-2-yl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The InChIKey is DTJOWTLPXKZNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2S/c1-11-8-9-23-17(10-11)25-21(27)18-12(2)24-13-4-3-5-14(26)19(13)20(18)15-6-7-16(22)28-15/h6-10,20,24H,3-5H2,1-2H3,(H,23,25,27).

What are the key properties of 4-(5-bromothiophen-2-yl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

4-(5-bromothiophen-2-yl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 458.38 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-bromothiophen-2-yl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 3304695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).