[2-chloro-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-ethoxyphenyl] thiophene-2-carboxylate

C20H15ClN4O6S3 — CID 171332798

About [2-chloro-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-ethoxyphenyl] thiophene-2-carboxylate

[2-chloro-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-ethoxyphenyl] thiophene-2-carboxylate (PubChem CID 171332798) has the molecular formula C20H15ClN4O6S3 and a molecular weight of 539.02 g/mol. Its IUPAC name is [2-chloro-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-ethoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-chloro-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-ethoxyphenyl] thiophene-2-carboxylate
• PubChem CID: 171332798
• Molecular Formula: C20H15ClN4O6S3
• Molecular Weight: 539.02 g/mol
• Exact Mass: 537.98
• IUPAC Name: [2-chloro-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-ethoxyphenyl] thiophene-2-carboxylate
• SMILES: CCOc1cc(C=C(C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)cc(Cl)c1OC(=O)c1cccs1
• InChI: InChI=1S/C20H15ClN4O6S3/c1-3-30-14-9-11(8-13(21)16(14)31-18(27)15-5-4-6-32-15)7-12(10-22)17(26)23-19-24-25-20(33-19)34(2,28)29/h4-9H,3H2,1-2H3,(H,23,24,26)
• InChIKey: JVXYLCPLMJWOIP-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 148.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.02
LogP ≤ 5	3.82
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-ethoxyphenyl] thiophene-2-carboxylate?

The IUPAC name of [2-chloro-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-ethoxyphenyl] thiophene-2-carboxylate (CID 171332798) is [2-chloro-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-ethoxyphenyl] thiophene-2-carboxylate.

What is the SMILES notation for [2-chloro-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-ethoxyphenyl] thiophene-2-carboxylate?

The canonical SMILES for [2-chloro-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-ethoxyphenyl] thiophene-2-carboxylate is CCOc1cc(C=C(C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)cc(Cl)c1OC(=O)c1cccs1.

What is the InChIKey of [2-chloro-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-ethoxyphenyl] thiophene-2-carboxylate?

The InChIKey is JVXYLCPLMJWOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O6S3/c1-3-30-14-9-11(8-13(21)16(14)31-18(27)15-5-4-6-32-15)7-12(10-22)17(26)23-19-24-25-20(33-19)34(2,28)29/h4-9H,3H2,1-2H3,(H,23,24,26).

What are the key properties of [2-chloro-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-ethoxyphenyl] thiophene-2-carboxylate?

[2-chloro-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-ethoxyphenyl] thiophene-2-carboxylate has a molecular weight of 539.02 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-6-ethoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 171332798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).