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

C19H27N5O5S3 — CID 59675775

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

N-ethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (PubChem CID 59675775) has the molecular formula C19H27N5O5S3 and a molecular weight of 501.66 g/mol. Its IUPAC name is N-ethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-ethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
• PubChem CID: 59675775
• Molecular Formula: C19H27N5O5S3
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.12
• IUPAC Name: N-ethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide
• SMILES: CCNS(=O)(=O)c1scc(NC2=NS(=O)N=C2N[C@@H](c2cc(C(C)C)co2)C(C)C)c1O
• InChI: InChI=1S/C19H27N5O5S3/c1-6-20-32(27,28)19-16(25)13(9-30-19)21-17-18(24-31(26)23-17)22-15(11(4)5)14-7-12(8-29-14)10(2)3/h7-11,15,20,25H,6H2,1-5H3,(H,21,23)(H,22,24)/t15-,31?/m1/s1
• InChIKey: ILLJPCOSXDQCAZ-ABLSDCBGSA-N
• XLogP: 3.26
• TPSA: 145.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	3.26
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 N-ethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide?

The IUPAC name of N-ethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide (CID 59675775) is N-ethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide.

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

The canonical SMILES for N-ethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is CCNS(=O)(=O)c1scc(NC2=NS(=O)N=C2N[C@@H](c2cc(C(C)C)co2)C(C)C)c1O.

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

The InChIKey is ILLJPCOSXDQCAZ-ABLSDCBGSA-N. The full InChI is InChI=1S/C19H27N5O5S3/c1-6-20-32(27,28)19-16(25)13(9-30-19)21-17-18(24-31(26)23-17)22-15(11(4)5)14-7-12(8-29-14)10(2)3/h7-11,15,20,25H,6H2,1-5H3,(H,21,23)(H,22,24)/t15-,31?/m1/s1.

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

N-ethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide has a molecular weight of 501.66 g/mol, XLogP of 3.26, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-hydroxy-4-[[4-[[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)propyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]thiophene-2-sulfonamide is sourced from PubChem (CID 59675775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).