N-(2-ethoxyethyl)-N-[2-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

C26H29F3N4O6S3 — CID 67486789

About N-(2-ethoxyethyl)-N-[2-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid

N-(2-ethoxyethyl)-N-[2-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 67486789) has the molecular formula C26H29F3N4O6S3 and a molecular weight of 646.74 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-N-[2-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(2-ethoxyethyl)-N-[2-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67486789
• Molecular Formula: C26H29F3N4O6S3
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.12
• IUPAC Name: N-(2-ethoxyethyl)-N-[2-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CCOCCN(c1cccc2cc(-c3ncc(CN4CCC(O)C4)s3)[nH]c12)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H28N4O4S3.C2HF3O2/c1-2-32-11-10-28(35(30,31)22-7-4-12-33-22)21-6-3-5-17-13-20(26-23(17)21)24-25-14-19(34-24)16-27-9-8-18(29)15-27;3-2(4,5)1(6)7/h3-7,12-14,18,26,29H,2,8-11,15-16H2,1H3;(H,6,7)
• InChIKey: WSJUNJFAEJWVPP-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 136.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-N-[2-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(2-ethoxyethyl)-N-[2-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 67486789) is N-(2-ethoxyethyl)-N-[2-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(2-ethoxyethyl)-N-[2-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(2-ethoxyethyl)-N-[2-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is CCOCCN(c1cccc2cc(-c3ncc(CN4CCC(O)C4)s3)[nH]c12)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-ethoxyethyl)-N-[2-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is WSJUNJFAEJWVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S3.C2HF3O2/c1-2-32-11-10-28(35(30,31)22-7-4-12-33-22)21-6-3-5-17-13-20(26-23(17)21)24-25-14-19(34-24)16-27-9-8-18(29)15-27;3-2(4,5)1(6)7/h3-7,12-14,18,26,29H,2,8-11,15-16H2,1H3;(H,6,7).

What are the key properties of N-(2-ethoxyethyl)-N-[2-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

N-(2-ethoxyethyl)-N-[2-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 646.74 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethoxyethyl)-N-[2-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67486789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).