1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C20H22N4O2S2 — CID 4823471

About 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 4823471) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 4823471
• Molecular Formula: C20H22N4O2S2
• Molecular Weight: 414.56 g/mol
• Exact Mass: 414.12
• IUPAC Name: 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: COc1cccc(Nc2nnc(SCC(=O)c3cc(C)n(C4CC4)c3C)s2)c1
• InChI: InChI=1S/C20H22N4O2S2/c1-12-9-17(13(2)24(12)15-7-8-15)18(25)11-27-20-23-22-19(28-20)21-14-5-4-6-16(10-14)26-3/h4-6,9-10,15H,7-8,11H2,1-3H3,(H,21,22)
• InChIKey: HCPBTMFFYKUYLV-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 4823471) is 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is COc1cccc(Nc2nnc(SCC(=O)c3cc(C)n(C4CC4)c3C)s2)c1.

What is the InChIKey of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is HCPBTMFFYKUYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-12-9-17(13(2)24(12)15-7-8-15)18(25)11-27-20-23-22-19(28-20)21-14-5-4-6-16(10-14)26-3/h4-6,9-10,15H,7-8,11H2,1-3H3,(H,21,22).

What are the key properties of 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 414.56 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 4823471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).