3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one

C₁₉H₂₁BrN₂OS — CID 121154354

About 3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one

3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one (PubChem CID 121154354) has the molecular formula C₁₉H₂₁BrN₂OS and a molecular weight of 405.36 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one
• PubChem CID: 121154354
• Molecular Formula: C₁₉H₂₁BrN₂OS
• Molecular Weight: 405.36 g/mol
• Exact Mass: 404.06
• IUPAC Name: 3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one
• SMILES: O=C(CCc1ccc(Br)cc1)N1CC(N2CCc3sccc3C2)C1
• InChI: InChI=1S/C19H21BrN2OS/c20-16-4-1-14(2-5-16)3-6-19(23)22-12-17(13-22)21-9-7-18-15(11-21)8-10-24-18/h1-2,4-5,8,10,17H,3,6-7,9,11-13H2
• InChIKey: OFQZAHRNXPLLEX-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 23.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.36
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one?

The IUPAC name of 3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one (CID 121154354) is 3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one.

What is the SMILES notation for 3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one?

The canonical SMILES for 3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one is O=C(CCc1ccc(Br)cc1)N1CC(N2CCc3sccc3C2)C1.

What is the InChIKey of 3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one?

The InChIKey is OFQZAHRNXPLLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2OS/c20-16-4-1-14(2-5-16)3-6-19(23)22-12-17(13-22)21-9-7-18-15(11-21)8-10-24-18/h1-2,4-5,8,10,17H,3,6-7,9,11-13H2.

What are the key properties of 3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one?

3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one has a molecular weight of 405.36 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 121154354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121154354 — identifiers, structure, computed properties (public domain)

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