ethyl 2-[[2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate

C33H26N4O4S — CID 4213762

About ethyl 2-[[2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 4213762) has the molecular formula C33H26N4O4S and a molecular weight of 574.66 g/mol. Its IUPAC name is ethyl 2-[[2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
• PubChem CID: 4213762
• Molecular Formula: C33H26N4O4S
• Molecular Weight: 574.66 g/mol
• Exact Mass: 574.17
• IUPAC Name: ethyl 2-[[2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(OC)cc1
• InChI: InChI=1S/C33H26N4O4S/c1-3-41-33(39)29-28(22-10-6-4-7-11-22)21-42-32(29)35-31(38)24(19-34)18-25-20-37(26-12-8-5-9-13-26)36-30(25)23-14-16-27(40-2)17-15-23/h4-18,20-21H,3H2,1-2H3,(H,35,38)
• InChIKey: FAWPWLRFWDBXTJ-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 106.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.66
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate (CID 4213762) is ethyl 2-[[2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(OC)cc1.

What is the InChIKey of ethyl 2-[[2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate?

The InChIKey is FAWPWLRFWDBXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N4O4S/c1-3-41-33(39)29-28(22-10-6-4-7-11-22)21-42-32(29)35-31(38)24(19-34)18-25-20-37(26-12-8-5-9-13-26)36-30(25)23-14-16-27(40-2)17-15-23/h4-18,20-21H,3H2,1-2H3,(H,35,38).

What are the key properties of ethyl 2-[[2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate?

ethyl 2-[[2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 574.66 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 4213762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).