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

C29H34F3N3O6S3 — CID 159627269

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

N-(2-ethoxyethyl)-N-[2-[5-[[2-(hydroxymethyl)cyclohexyl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 159627269) has the molecular formula C29H34F3N3O6S3 and a molecular weight of 673.80 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-N-[2-[5-[[2-(hydroxymethyl)cyclohexyl]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-[[2-(hydroxymethyl)cyclohexyl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 159627269
• Molecular Formula: C29H34F3N3O6S3
• Molecular Weight: 673.80 g/mol
• Exact Mass: 673.16
• IUPAC Name: N-(2-ethoxyethyl)-N-[2-[5-[[2-(hydroxymethyl)cyclohexyl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid
• SMILES: CCOCCN(c1cccc2cc(-c3ncc(CC4CCCCC4CO)s3)[nH]c12)S(=O)(=O)c1cccs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H33N3O4S3.C2HF3O2/c1-2-34-13-12-30(37(32,33)25-11-6-14-35-25)24-10-5-9-20-16-23(29-26(20)24)27-28-17-22(36-27)15-19-7-3-4-8-21(19)18-31;3-2(4,5)1(6)7/h5-6,9-11,14,16-17,19,21,29,31H,2-4,7-8,12-13,15,18H2,1H3;(H,6,7)
• InChIKey: XRJLWFKVSFREOB-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 132.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.80
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[[2-(hydroxymethyl)cyclohexyl]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-[[2-(hydroxymethyl)cyclohexyl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 159627269) is N-(2-ethoxyethyl)-N-[2-[5-[[2-(hydroxymethyl)cyclohexyl]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-[[2-(hydroxymethyl)cyclohexyl]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-[[2-(hydroxymethyl)cyclohexyl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is CCOCCN(c1cccc2cc(-c3ncc(CC4CCCCC4CO)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-[[2-(hydroxymethyl)cyclohexyl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is XRJLWFKVSFREOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S3.C2HF3O2/c1-2-34-13-12-30(37(32,33)25-11-6-14-35-25)24-10-5-9-20-16-23(29-26(20)24)27-28-17-22(36-27)15-19-7-3-4-8-21(19)18-31;3-2(4,5)1(6)7/h5-6,9-11,14,16-17,19,21,29,31H,2-4,7-8,12-13,15,18H2,1H3;(H,6,7).

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

N-(2-ethoxyethyl)-N-[2-[5-[[2-(hydroxymethyl)cyclohexyl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 673.80 g/mol, XLogP of 6.56, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethoxyethyl)-N-[2-[5-[[2-(hydroxymethyl)cyclohexyl]methyl]-1,3-thiazol-2-yl]-1H-indol-7-yl]thiophene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159627269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).