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

C16H21N5O5S3 — CID 59675674

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

3-hydroxy-4-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (PubChem CID 59675674) has the molecular formula C16H21N5O5S3 and a molecular weight of 459.58 g/mol. Its IUPAC name is 3-hydroxy-4-[[1-oxo-4-[[(1R)-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-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
• PubChem CID: 59675674
• Molecular Formula: C16H21N5O5S3
• Molecular Weight: 459.58 g/mol
• Exact Mass: 459.07
• IUPAC Name: 3-hydroxy-4-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
• SMILES: CC[C@@H](NC1=NS(=O)N=C1Nc1csc(S(N)(=O)=O)c1O)c1cc(C(C)C)co1
• InChI: InChI=1S/C16H21N5O5S3/c1-4-10(12-5-9(6-26-12)8(2)3)18-14-15(21-28(23)20-14)19-11-7-27-16(13(11)22)29(17,24)25/h5-8,10,22H,4H2,1-3H3,(H,18,20)(H,19,21)(H2,17,24,25)/t10-,28?/m1/s1
• InChIKey: CWKQQCZCPFWEGR-MBCQBFQUSA-N
• XLogP: 2.36
• TPSA: 159.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.58
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[1-oxo-4-[[(1R)-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-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (CID 59675674) is 3-hydroxy-4-[[1-oxo-4-[[(1R)-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-[[1-oxo-4-[[(1R)-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-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is CC[C@@H](NC1=NS(=O)N=C1Nc1csc(S(N)(=O)=O)c1O)c1cc(C(C)C)co1.

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

The InChIKey is CWKQQCZCPFWEGR-MBCQBFQUSA-N. The full InChI is InChI=1S/C16H21N5O5S3/c1-4-10(12-5-9(6-26-12)8(2)3)18-14-15(21-28(23)20-14)19-11-7-27-16(13(11)22)29(17,24)25/h5-8,10,22H,4H2,1-3H3,(H,18,20)(H,19,21)(H2,17,24,25)/t10-,28?/m1/s1.

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

3-hydroxy-4-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide has a molecular weight of 459.58 g/mol, XLogP of 2.36, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-4-[[1-oxo-4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is sourced from PubChem (CID 59675674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).