3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid

C32H29N3O3S — CID 91584403

About 3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid

3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid (PubChem CID 91584403) has the molecular formula C32H29N3O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is 3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid
• PubChem CID: 91584403
• Molecular Formula: C32H29N3O3S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.19
• IUPAC Name: 3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid
• SMILES: O=C(O)CC(c1cncc(-c2ccccc2)c1)c1csc2cc(OCCc3ccc4c(n3)CCCN4)ccc12
• InChI: InChI=1S/C32H29N3O3S/c36-32(37)17-27(23-15-22(18-33-19-23)21-5-2-1-3-6-21)28-20-39-31-16-25(9-10-26(28)31)38-14-12-24-8-11-29-30(35-24)7-4-13-34-29/h1-3,5-6,8-11,15-16,18-20,27,34H,4,7,12-14,17H2,(H,36,37)
• InChIKey: USAYIMHAIMAMEH-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid?

The IUPAC name of 3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid (CID 91584403) is 3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid.

What is the SMILES notation for 3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid?

The canonical SMILES for 3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid is O=C(O)CC(c1cncc(-c2ccccc2)c1)c1csc2cc(OCCc3ccc4c(n3)CCCN4)ccc12.

What is the InChIKey of 3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid?

The InChIKey is USAYIMHAIMAMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O3S/c36-32(37)17-27(23-15-22(18-33-19-23)21-5-2-1-3-6-21)28-20-39-31-16-25(9-10-26(28)31)38-14-12-24-8-11-29-30(35-24)7-4-13-34-29/h1-3,5-6,8-11,15-16,18-20,27,34H,4,7,12-14,17H2,(H,36,37).

What are the key properties of 3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid?

3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid has a molecular weight of 535.67 g/mol, XLogP of 6.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-phenyl-3-pyridinyl)-3-[6-[2-(5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl)ethoxy]-1-benzothiophen-3-yl]propanoic acid is sourced from PubChem (CID 91584403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).