ethyl 5-amino-4-cyano-3-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyloxymethyl]thiophene-2-carboxylate

C28H24N4O4S — CID 4832323

About ethyl 5-amino-4-cyano-3-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyloxymethyl]thiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyloxymethyl]thiophene-2-carboxylate (PubChem CID 4832323) has the molecular formula C28H24N4O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyloxymethyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-amino-4-cyano-3-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyloxymethyl]thiophene-2-carboxylate
• PubChem CID: 4832323
• Molecular Formula: C28H24N4O4S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.15
• IUPAC Name: ethyl 5-amino-4-cyano-3-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyloxymethyl]thiophene-2-carboxylate
• SMILES: CCOC(=O)c1sc(N)c(C#N)c1COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1ccc(C)cc1
• InChI: InChI=1S/C28H24N4O4S/c1-3-35-28(34)26-23(22(15-29)27(30)37-26)17-36-24(33)14-13-20-16-32(21-7-5-4-6-8-21)31-25(20)19-11-9-18(2)10-12-19/h4-14,16H,3,17,30H2,1-2H3
• InChIKey: XOYWMXSYFUSEOT-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 120.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyloxymethyl]thiophene-2-carboxylate?

The IUPAC name of ethyl 5-amino-4-cyano-3-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyloxymethyl]thiophene-2-carboxylate (CID 4832323) is ethyl 5-amino-4-cyano-3-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyloxymethyl]thiophene-2-carboxylate.

What is the SMILES notation for ethyl 5-amino-4-cyano-3-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyloxymethyl]thiophene-2-carboxylate?

The canonical SMILES for ethyl 5-amino-4-cyano-3-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyloxymethyl]thiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1ccc(C)cc1.

What is the InChIKey of ethyl 5-amino-4-cyano-3-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyloxymethyl]thiophene-2-carboxylate?

The InChIKey is XOYWMXSYFUSEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4S/c1-3-35-28(34)26-23(22(15-29)27(30)37-26)17-36-24(33)14-13-20-16-32(21-7-5-4-6-8-21)31-25(20)19-11-9-18(2)10-12-19/h4-14,16H,3,17,30H2,1-2H3.

What are the key properties of ethyl 5-amino-4-cyano-3-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyloxymethyl]thiophene-2-carboxylate?

ethyl 5-amino-4-cyano-3-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyloxymethyl]thiophene-2-carboxylate has a molecular weight of 512.59 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-amino-4-cyano-3-[3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyloxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 4832323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).