2-[3-chloro-6-(4-propan-2-ylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one

C24H23ClN2O2S — CID 137456195

About 2-[3-chloro-6-(4-propan-2-ylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one

2-[3-chloro-6-(4-propan-2-ylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137456195) has the molecular formula C24H23ClN2O2S and a molecular weight of 438.98 g/mol. Its IUPAC name is 2-[3-chloro-6-(4-propan-2-ylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 2-[3-chloro-6-(4-propan-2-ylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
• PubChem CID: 137456195
• Molecular Formula: C24H23ClN2O2S
• Molecular Weight: 438.98 g/mol
• Exact Mass: 438.12
• IUPAC Name: 2-[3-chloro-6-(4-propan-2-ylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
• SMILES: CC(C)c1ccc(-c2ccc3c(Cl)c(C(=O)N4CC5(CCC(=O)N5)C4)sc3c2)cc1
• InChI: InChI=1S/C24H23ClN2O2S/c1-14(2)15-3-5-16(6-4-15)17-7-8-18-19(11-17)30-22(21(18)25)23(29)27-12-24(13-27)10-9-20(28)26-24/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,26,28)
• InChIKey: GBDUPIPJPMJZHO-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.98
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-6-(4-propan-2-ylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?

The IUPAC name of 2-[3-chloro-6-(4-propan-2-ylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (CID 137456195) is 2-[3-chloro-6-(4-propan-2-ylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.

What is the SMILES notation for 2-[3-chloro-6-(4-propan-2-ylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?

The canonical SMILES for 2-[3-chloro-6-(4-propan-2-ylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is CC(C)c1ccc(-c2ccc3c(Cl)c(C(=O)N4CC5(CCC(=O)N5)C4)sc3c2)cc1.

What is the InChIKey of 2-[3-chloro-6-(4-propan-2-ylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?

The InChIKey is GBDUPIPJPMJZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2S/c1-14(2)15-3-5-16(6-4-15)17-7-8-18-19(11-17)30-22(21(18)25)23(29)27-12-24(13-27)10-9-20(28)26-24/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,26,28).

What are the key properties of 2-[3-chloro-6-(4-propan-2-ylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?

2-[3-chloro-6-(4-propan-2-ylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 438.98 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-6-(4-propan-2-ylphenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137456195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).