2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide

C19H23N3OS3 — CID 24631819

About 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide

2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide (PubChem CID 24631819) has the molecular formula C19H23N3OS3 and a molecular weight of 405.61 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide
• PubChem CID: 24631819
• Molecular Formula: C19H23N3OS3
• Molecular Weight: 405.61 g/mol
• Exact Mass: 405.10
• IUPAC Name: 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide
• SMILES: Cc1nc(-c2cc(C)n(CC(=O)NCCSCc3cccs3)c2C)cs1
• InChI: InChI=1S/C19H23N3OS3/c1-13-9-17(18-12-26-15(3)21-18)14(2)22(13)10-19(23)20-6-8-24-11-16-5-4-7-25-16/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H,20,23)
• InChIKey: GMUXKOMDYCTKTL-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.61
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide?

The IUPAC name of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide (CID 24631819) is 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide.

What is the SMILES notation for 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide?

The canonical SMILES for 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide is Cc1nc(-c2cc(C)n(CC(=O)NCCSCc3cccs3)c2C)cs1.

What is the InChIKey of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide?

The InChIKey is GMUXKOMDYCTKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS3/c1-13-9-17(18-12-26-15(3)21-18)14(2)22(13)10-19(23)20-6-8-24-11-16-5-4-7-25-16/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H,20,23).

What are the key properties of 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide?

2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide has a molecular weight of 405.61 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-dimethyl-3-(2-methyl-1,3-thiazol-4-yl)pyrrol-1-yl]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 24631819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).