(3R)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-ynoic acid

C26H21NO4S — CID 145384675

About (3R)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-ynoic acid

(3R)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-ynoic acid (PubChem CID 145384675) has the molecular formula C26H21NO4S and a molecular weight of 443.52 g/mol. Its IUPAC name is (3R)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-ynoic acid.

Molecular Properties

• Compound Name: (3R)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-ynoic acid
• PubChem CID: 145384675
• Molecular Formula: C26H21NO4S
• Molecular Weight: 443.52 g/mol
• Exact Mass: 443.12
• IUPAC Name: (3R)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-ynoic acid
• SMILES: C#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccncc4OC)c3c2)cc1
• InChI: InChI=1S/C26H21NO4S/c1-3-18(13-26(28)29)19-5-7-20(8-6-19)31-15-17-4-9-25-22(12-17)23(16-32-25)21-10-11-27-14-24(21)30-2/h1,4-12,14,16,18H,13,15H2,2H3,(H,28,29)/t18-/m0/s1
• InChIKey: NDMYMSGMNHWLRG-SFHVURJKSA-N
• XLogP: 5.74
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.52
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-ynoic acid?

The IUPAC name of (3R)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-ynoic acid (CID 145384675) is (3R)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-ynoic acid.

What is the SMILES notation for (3R)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-ynoic acid?

The canonical SMILES for (3R)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-ynoic acid is C#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3scc(-c4ccncc4OC)c3c2)cc1.

What is the InChIKey of (3R)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-ynoic acid?

The InChIKey is NDMYMSGMNHWLRG-SFHVURJKSA-N. The full InChI is InChI=1S/C26H21NO4S/c1-3-18(13-26(28)29)19-5-7-20(8-6-19)31-15-17-4-9-25-22(12-17)23(16-32-25)21-10-11-27-14-24(21)30-2/h1,4-12,14,16,18H,13,15H2,2H3,(H,28,29)/t18-/m0/s1.

What are the key properties of (3R)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-ynoic acid?

(3R)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-ynoic acid has a molecular weight of 443.52 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[[3-(3-methoxy-4-pyridinyl)-1-benzothiophen-5-yl]methoxy]phenyl]pent-4-ynoic acid is sourced from PubChem (CID 145384675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).