3-[6-[[3-[3-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid

C30H29NO5S — CID 121268505

About 3-[6-[[3-[3-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid

3-[6-[[3-[3-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid (PubChem CID 121268505) has the molecular formula C30H29NO5S and a molecular weight of 515.63 g/mol. Its IUPAC name is 3-[6-[[3-[3-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.

Molecular Properties

• Compound Name: 3-[6-[[3-[3-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
• PubChem CID: 121268505
• Molecular Formula: C30H29NO5S
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.18
• IUPAC Name: 3-[6-[[3-[3-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid
• SMILES: CC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4cccc(OCCOC)c4C)c3c2)nc1
• InChI: InChI=1S/C30H29NO5S/c1-4-6-22(16-30(32)33)23-10-12-29(31-17-23)36-18-21-9-11-28-25(15-21)26(19-37-28)24-7-5-8-27(20(24)2)35-14-13-34-3/h5,7-12,15,17,19,22H,13-14,16,18H2,1-3H3,(H,32,33)
• InChIKey: YCLNDYASFVMVKG-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 77.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-[3-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?

The IUPAC name of 3-[6-[[3-[3-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid (CID 121268505) is 3-[6-[[3-[3-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid.

What is the SMILES notation for 3-[6-[[3-[3-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?

The canonical SMILES for 3-[6-[[3-[3-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2ccc3scc(-c4cccc(OCCOC)c4C)c3c2)nc1.

What is the InChIKey of 3-[6-[[3-[3-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?

The InChIKey is YCLNDYASFVMVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO5S/c1-4-6-22(16-30(32)33)23-10-12-29(31-17-23)36-18-21-9-11-28-25(15-21)26(19-37-28)24-7-5-8-27(20(24)2)35-14-13-34-3/h5,7-12,15,17,19,22H,13-14,16,18H2,1-3H3,(H,32,33).

What are the key properties of 3-[6-[[3-[3-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid?

3-[6-[[3-[3-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid has a molecular weight of 515.63 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[3-[3-(2-methoxyethoxy)-2-methylphenyl]-1-benzothiophen-5-yl]methoxy]-3-pyridinyl]hex-4-ynoic acid is sourced from PubChem (CID 121268505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).