N-(2-methoxyethyl)-3-[[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide

C22H25N3O3S2 — CID 110259928

About N-(2-methoxyethyl)-3-[[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide

N-(2-methoxyethyl)-3-[[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 110259928) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-3-[[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 110259928
• Molecular Formula: C22H25N3O3S2
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.13
• IUPAC Name: N-(2-methoxyethyl)-3-[[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide
• SMILES: COCCNC(=O)c1sc2ccccc2c1CC1CCCN1C(=O)c1scnc1C
• InChI: InChI=1S/C22H25N3O3S2/c1-14-19(29-13-24-14)22(27)25-10-5-6-15(25)12-17-16-7-3-4-8-18(16)30-20(17)21(26)23-9-11-28-2/h3-4,7-8,13,15H,5-6,9-12H2,1-2H3,(H,23,26)
• InChIKey: QUKOLBGBVNYDFD-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	3.89
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 N-(2-methoxyethyl)-3-[[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-(2-methoxyethyl)-3-[[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide (CID 110259928) is N-(2-methoxyethyl)-3-[[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-(2-methoxyethyl)-3-[[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-(2-methoxyethyl)-3-[[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide is COCCNC(=O)c1sc2ccccc2c1CC1CCCN1C(=O)c1scnc1C.

What is the InChIKey of N-(2-methoxyethyl)-3-[[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?

The InChIKey is QUKOLBGBVNYDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-14-19(29-13-24-14)22(27)25-10-5-6-15(25)12-17-16-7-3-4-8-18(16)30-20(17)21(26)23-9-11-28-2/h3-4,7-8,13,15H,5-6,9-12H2,1-2H3,(H,23,26).

What are the key properties of N-(2-methoxyethyl)-3-[[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide?

N-(2-methoxyethyl)-3-[[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-3-[[1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110259928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).