3-[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid

C30H35NO4S2 — CID 22647439

About 3-[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid

3-[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid (PubChem CID 22647439) has the molecular formula C30H35NO4S2 and a molecular weight of 537.75 g/mol. Its IUPAC name is 3-[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid
• PubChem CID: 22647439
• Molecular Formula: C30H35NO4S2
• Molecular Weight: 537.75 g/mol
• Exact Mass: 537.20
• IUPAC Name: 3-[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid
• SMILES: CCCOC(Cc1ccc(OCCc2nc(-c3ccc(C(C)(C)C)cc3)sc2C)c2ccsc12)C(=O)O
• InChI: InChI=1S/C30H35NO4S2/c1-6-15-34-26(29(32)33)18-21-9-12-25(23-14-17-36-27(21)23)35-16-13-24-19(2)37-28(31-24)20-7-10-22(11-8-20)30(3,4)5/h7-12,14,17,26H,6,13,15-16,18H2,1-5H3,(H,32,33)
• InChIKey: YPMZREVVVAGORL-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 68.65 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	537.75
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid?

The IUPAC name of 3-[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid (CID 22647439) is 3-[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid is CCCOC(Cc1ccc(OCCc2nc(-c3ccc(C(C)(C)C)cc3)sc2C)c2ccsc12)C(=O)O.

What is the InChIKey of 3-[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid?

The InChIKey is YPMZREVVVAGORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO4S2/c1-6-15-34-26(29(32)33)18-21-9-12-25(23-14-17-36-27(21)23)35-16-13-24-19(2)37-28(31-24)20-7-10-22(11-8-20)30(3,4)5/h7-12,14,17,26H,6,13,15-16,18H2,1-5H3,(H,32,33).

What are the key properties of 3-[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid?

3-[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid has a molecular weight of 537.75 g/mol, XLogP of 7.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid is sourced from PubChem (CID 22647439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).