3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide

C17H23N5O4S3 — CID 24855513

About 3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide

3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (PubChem CID 24855513) has the molecular formula C17H23N5O4S3 and a molecular weight of 457.60 g/mol. Its IUPAC name is 3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
• PubChem CID: 24855513
• Molecular Formula: C17H23N5O4S3
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.09
• IUPAC Name: 3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
• SMILES: CC(C)c1coc([C@H](Nc2nsnc2Nc2csc(S(N)(=O)=O)c2O)C(C)C)c1
• InChI: InChI=1S/C17H23N5O4S3/c1-8(2)10-5-12(26-6-10)13(9(3)4)20-16-15(21-28-22-16)19-11-7-27-17(14(11)23)29(18,24)25/h5-9,13,23H,1-4H3,(H,19,21)(H,20,22)(H2,18,24,25)/t13-/m1/s1
• InChIKey: BLUJSQQMIPSJEJ-CYBMUJFWSA-N
• XLogP: 4.22
• TPSA: 143.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?

The IUPAC name of 3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (CID 24855513) is 3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide.

What is the SMILES notation for 3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?

The canonical SMILES for 3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is CC(C)c1coc([C@H](Nc2nsnc2Nc2csc(S(N)(=O)=O)c2O)C(C)C)c1.

What is the InChIKey of 3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?

The InChIKey is BLUJSQQMIPSJEJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H23N5O4S3/c1-8(2)10-5-12(26-6-10)13(9(3)4)20-16-15(21-28-22-16)19-11-7-27-17(14(11)23)29(18,24)25/h5-9,13,23H,1-4H3,(H,19,21)(H,20,22)(H2,18,24,25)/t13-/m1/s1.

What are the key properties of 3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?

3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide has a molecular weight of 457.60 g/mol, XLogP of 4.22, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is sourced from PubChem (CID 24855513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).