[4-[2-cyano-3-[[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] methanesulfonate

C19H22N4O7S3 — CID 171333026

About [4-[2-cyano-3-[[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] methanesulfonate

[4-[2-cyano-3-[[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] methanesulfonate (PubChem CID 171333026) has the molecular formula C19H22N4O7S3 and a molecular weight of 514.61 g/mol. Its IUPAC name is [4-[2-cyano-3-[[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] methanesulfonate.

Molecular Properties

• Compound Name: [4-[2-cyano-3-[[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] methanesulfonate
• PubChem CID: 171333026
• Molecular Formula: C19H22N4O7S3
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.07
• IUPAC Name: [4-[2-cyano-3-[[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] methanesulfonate
• SMILES: CCOc1cc(C=C(C#N)C(=O)Nc2nnc(S(=O)(=O)CC(C)C)s2)ccc1OS(C)(=O)=O
• InChI: InChI=1S/C19H22N4O7S3/c1-5-29-16-9-13(6-7-15(16)30-32(4,25)26)8-14(10-20)17(24)21-18-22-23-19(31-18)33(27,28)11-12(2)3/h6-9,12H,5,11H2,1-4H3,(H,21,22,24)
• InChIKey: ZWEFDCBYVGLUIX-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 165.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-3-[[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] methanesulfonate?

The IUPAC name of [4-[2-cyano-3-[[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] methanesulfonate (CID 171333026) is [4-[2-cyano-3-[[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] methanesulfonate.

What is the SMILES notation for [4-[2-cyano-3-[[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] methanesulfonate?

The canonical SMILES for [4-[2-cyano-3-[[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] methanesulfonate is CCOc1cc(C=C(C#N)C(=O)Nc2nnc(S(=O)(=O)CC(C)C)s2)ccc1OS(C)(=O)=O.

What is the InChIKey of [4-[2-cyano-3-[[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] methanesulfonate?

The InChIKey is ZWEFDCBYVGLUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O7S3/c1-5-29-16-9-13(6-7-15(16)30-32(4,25)26)8-14(10-20)17(24)21-18-22-23-19(31-18)33(27,28)11-12(2)3/h6-9,12H,5,11H2,1-4H3,(H,21,22,24).

What are the key properties of [4-[2-cyano-3-[[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] methanesulfonate?

[4-[2-cyano-3-[[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] methanesulfonate has a molecular weight of 514.61 g/mol, XLogP of 2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-cyano-3-[[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] methanesulfonate is sourced from PubChem (CID 171333026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).