2-[2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid

C21H24N2O4S — CID 147107622

About 2-[2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid

2-[2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid (PubChem CID 147107622) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid
• PubChem CID: 147107622
• Molecular Formula: C21H24N2O4S
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.15
• IUPAC Name: 2-[2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid
• SMILES: CC(C)c1noc(-c2c(CC(=O)C3=C(C(=O)O)CCC3)sc3c2CCCC3)n1
• InChI: InChI=1S/C21H24N2O4S/c1-11(2)19-22-20(27-23-19)18-14-6-3-4-9-16(14)28-17(18)10-15(24)12-7-5-8-13(12)21(25)26/h11H,3-10H2,1-2H3,(H,25,26)
• InChIKey: BLWIHRCSIWEWJK-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 93.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.50
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid?

The IUPAC name of 2-[2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid (CID 147107622) is 2-[2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid.

What is the SMILES notation for 2-[2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid?

The canonical SMILES for 2-[2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid is CC(C)c1noc(-c2c(CC(=O)C3=C(C(=O)O)CCC3)sc3c2CCCC3)n1.

What is the InChIKey of 2-[2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid?

The InChIKey is BLWIHRCSIWEWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-11(2)19-22-20(27-23-19)18-14-6-3-4-9-16(14)28-17(18)10-15(24)12-7-5-8-13(12)21(25)26/h11H,3-10H2,1-2H3,(H,25,26).

What are the key properties of 2-[2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid?

2-[2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid has a molecular weight of 400.50 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 147107622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).