4-(3-ethylphenyl)-1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]butan-1-one

C27H27N3O2S — CID 165143502

About 4-(3-ethylphenyl)-1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]butan-1-one

4-(3-ethylphenyl)-1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]butan-1-one (PubChem CID 165143502) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-(3-ethylphenyl)-1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-(3-ethylphenyl)-1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]butan-1-one
• PubChem CID: 165143502
• Molecular Formula: C27H27N3O2S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.18
• IUPAC Name: 4-(3-ethylphenyl)-1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]butan-1-one
• SMILES: CCc1cccc(CCCC(=O)c2csc3c2CCN(C(=O)c2cnc4ccccn24)C3)c1
• InChI: InChI=1S/C27H27N3O2S/c1-2-19-7-5-8-20(15-19)9-6-10-24(31)22-18-33-25-17-29(14-12-21(22)25)27(32)23-16-28-26-11-3-4-13-30(23)26/h3-5,7-8,11,13,15-16,18H,2,6,9-10,12,14,17H2,1H3
• InChIKey: BMVNFWKNLPKCHQ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 54.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylphenyl)-1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]butan-1-one?

The IUPAC name of 4-(3-ethylphenyl)-1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]butan-1-one (CID 165143502) is 4-(3-ethylphenyl)-1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]butan-1-one.

What is the SMILES notation for 4-(3-ethylphenyl)-1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]butan-1-one?

The canonical SMILES for 4-(3-ethylphenyl)-1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]butan-1-one is CCc1cccc(CCCC(=O)c2csc3c2CCN(C(=O)c2cnc4ccccn24)C3)c1.

What is the InChIKey of 4-(3-ethylphenyl)-1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]butan-1-one?

The InChIKey is BMVNFWKNLPKCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-2-19-7-5-8-20(15-19)9-6-10-24(31)22-18-33-25-17-29(14-12-21(22)25)27(32)23-16-28-26-11-3-4-13-30(23)26/h3-5,7-8,11,13,15-16,18H,2,6,9-10,12,14,17H2,1H3.

What are the key properties of 4-(3-ethylphenyl)-1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]butan-1-one?

4-(3-ethylphenyl)-1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]butan-1-one has a molecular weight of 457.60 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-ethylphenyl)-1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]butan-1-one is sourced from PubChem (CID 165143502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).