1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C22H27N3O3S2 — CID 40891542

About 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 40891542) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 40891542
• Molecular Formula: C22H27N3O3S2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.15
• IUPAC Name: 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• SMILES: COCCn1c(C)cc(C(=O)CSc2nnc(-c3cc4c(s3)CC[C@@H](C)C4)o2)c1C
• InChI: InChI=1S/C22H27N3O3S2/c1-13-5-6-19-16(9-13)11-20(30-19)21-23-24-22(28-21)29-12-18(26)17-10-14(2)25(15(17)3)7-8-27-4/h10-11,13H,5-9,12H2,1-4H3/t13-/m1/s1
• InChIKey: KPUKTMBEJVVNSO-CYBMUJFWSA-N
• XLogP: 4.96
• TPSA: 70.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 40891542) is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COCCn1c(C)cc(C(=O)CSc2nnc(-c3cc4c(s3)CC[C@@H](C)C4)o2)c1C.

What is the InChIKey of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is KPUKTMBEJVVNSO-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-13-5-6-19-16(9-13)11-20(30-19)21-23-24-22(28-21)29-12-18(26)17-10-14(2)25(15(17)3)7-8-27-4/h10-11,13H,5-9,12H2,1-4H3/t13-/m1/s1.

What are the key properties of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 445.61 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 40891542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).