[5-chloro-7-[2-(1-chloro-2,3-dihydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone

C24H24Cl2N2O4S — CID 158016908

About [5-chloro-7-[2-(1-chloro-2,3-dihydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone

[5-chloro-7-[2-(1-chloro-2,3-dihydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone (PubChem CID 158016908) has the molecular formula C24H24Cl2N2O4S and a molecular weight of 507.44 g/mol. Its IUPAC name is [5-chloro-7-[2-(1-chloro-2,3-dihydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [5-chloro-7-[2-(1-chloro-2,3-dihydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
• PubChem CID: 158016908
• Molecular Formula: C24H24Cl2N2O4S
• Molecular Weight: 507.44 g/mol
• Exact Mass: 506.08
• IUPAC Name: [5-chloro-7-[2-(1-chloro-2,3-dihydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone
• SMILES: O=C(C1Cc2cc(Cl)cc(-c3ccnc4cc(C(O)(CO)CCl)sc34)c2O1)N1CCCCC1
• InChI: InChI=1S/C24H24Cl2N2O4S/c25-12-24(31,13-29)20-11-18-22(33-20)16(4-5-27-18)17-10-15(26)8-14-9-19(32-21(14)17)23(30)28-6-2-1-3-7-28/h4-5,8,10-11,19,29,31H,1-3,6-7,9,12-13H2
• InChIKey: VHHUPZNIOGKYNB-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.44
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-[2-(1-chloro-2,3-dihydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone?

The IUPAC name of [5-chloro-7-[2-(1-chloro-2,3-dihydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone (CID 158016908) is [5-chloro-7-[2-(1-chloro-2,3-dihydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone.

What is the SMILES notation for [5-chloro-7-[2-(1-chloro-2,3-dihydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone?

The canonical SMILES for [5-chloro-7-[2-(1-chloro-2,3-dihydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone is O=C(C1Cc2cc(Cl)cc(-c3ccnc4cc(C(O)(CO)CCl)sc34)c2O1)N1CCCCC1.

What is the InChIKey of [5-chloro-7-[2-(1-chloro-2,3-dihydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone?

The InChIKey is VHHUPZNIOGKYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O4S/c25-12-24(31,13-29)20-11-18-22(33-20)16(4-5-27-18)17-10-15(26)8-14-9-19(32-21(14)17)23(30)28-6-2-1-3-7-28/h4-5,8,10-11,19,29,31H,1-3,6-7,9,12-13H2.

What are the key properties of [5-chloro-7-[2-(1-chloro-2,3-dihydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone?

[5-chloro-7-[2-(1-chloro-2,3-dihydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone has a molecular weight of 507.44 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-7-[2-(1-chloro-2,3-dihydroxypropan-2-yl)thieno[3,2-b]pyridin-7-yl]-2,3-dihydro-1-benzofuran-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 158016908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).