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

C18H25N5O4S3 — CID 24854720

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

N-ethyl-3-hydroxy-4-[[4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (PubChem CID 24854720) has the molecular formula C18H25N5O4S3 and a molecular weight of 471.63 g/mol. Its IUPAC name is N-ethyl-3-hydroxy-4-[[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: N-ethyl-3-hydroxy-4-[[4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
• PubChem CID: 24854720
• Molecular Formula: C18H25N5O4S3
• Molecular Weight: 471.63 g/mol
• Exact Mass: 471.11
• IUPAC Name: N-ethyl-3-hydroxy-4-[[4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
• SMILES: CCNS(=O)(=O)c1scc(Nc2nsnc2N[C@H](CC)c2cc(C(C)C)co2)c1O
• InChI: InChI=1S/C18H25N5O4S3/c1-5-12(14-7-11(8-27-14)10(3)4)20-16-17(23-29-22-16)21-13-9-28-18(15(13)24)30(25,26)19-6-2/h7-10,12,19,24H,5-6H2,1-4H3,(H,20,22)(H,21,23)/t12-/m1/s1
• InChIKey: HTFVMBMCLHNDDG-GFCCVEGCSA-N
• XLogP: 4.63
• TPSA: 129.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.63
LogP ≤ 5	4.63
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 N-ethyl-3-hydroxy-4-[[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 N-ethyl-3-hydroxy-4-[[4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (CID 24854720) is N-ethyl-3-hydroxy-4-[[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 N-ethyl-3-hydroxy-4-[[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 N-ethyl-3-hydroxy-4-[[4-[[(1R)-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is CCNS(=O)(=O)c1scc(Nc2nsnc2N[C@H](CC)c2cc(C(C)C)co2)c1O.

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

The InChIKey is HTFVMBMCLHNDDG-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H25N5O4S3/c1-5-12(14-7-11(8-27-14)10(3)4)20-16-17(23-29-22-16)21-13-9-28-18(15(13)24)30(25,26)19-6-2/h7-10,12,19,24H,5-6H2,1-4H3,(H,20,22)(H,21,23)/t12-/m1/s1.

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

N-ethyl-3-hydroxy-4-[[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 471.63 g/mol, XLogP of 4.63, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-hydroxy-4-[[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 24854720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).