ethyl 5-acetyl-2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate

C23H21N3O4S2 — CID 3717681

About ethyl 5-acetyl-2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 3717681) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-acetyl-2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate
• PubChem CID: 3717681
• Molecular Formula: C23H21N3O4S2
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.10
• IUPAC Name: ethyl 5-acetyl-2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC=C(C#N)c2nc(-c3ccc(OC)cc3)cs2)sc(C(C)=O)c1C
• InChI: InChI=1S/C23H21N3O4S2/c1-5-30-23(28)19-13(2)20(14(3)27)32-22(19)25-11-16(10-24)21-26-18(12-31-21)15-6-8-17(29-4)9-7-15/h6-9,11-12,25H,5H2,1-4H3
• InChIKey: QMHLAXLBHGAONF-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 101.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate?

The IUPAC name of ethyl 5-acetyl-2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate (CID 3717681) is ethyl 5-acetyl-2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate.

What is the SMILES notation for ethyl 5-acetyl-2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate?

The canonical SMILES for ethyl 5-acetyl-2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC=C(C#N)c2nc(-c3ccc(OC)cc3)cs2)sc(C(C)=O)c1C.

What is the InChIKey of ethyl 5-acetyl-2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate?

The InChIKey is QMHLAXLBHGAONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S2/c1-5-30-23(28)19-13(2)20(14(3)27)32-22(19)25-11-16(10-24)21-26-18(12-31-21)15-6-8-17(29-4)9-7-15/h6-9,11-12,25H,5H2,1-4H3.

What are the key properties of ethyl 5-acetyl-2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate?

ethyl 5-acetyl-2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-acetyl-2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 3717681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).