4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate

C25H23N3O5S2 — CID 3818507

About 4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate

4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 3818507) has the molecular formula C25H23N3O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
• PubChem CID: 3818507
• Molecular Formula: C25H23N3O5S2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.11
• IUPAC Name: 4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
• SMILES: C=CCOC(=O)c1sc(NC=C(C#N)c2nc(-c3ccc(OC)cc3)cs2)c(C(=O)OCC)c1C
• InChI: InChI=1S/C25H23N3O5S2/c1-5-11-33-25(30)21-15(3)20(24(29)32-6-2)23(35-21)27-13-17(12-26)22-28-19(14-34-22)16-7-9-18(31-4)10-8-16/h5,7-10,13-14,27H,1,6,11H2,2-4H3
• InChIKey: FUCRYEXIYBLUFW-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 110.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 3818507) is 4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate.

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

The canonical SMILES for 4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate is C=CCOC(=O)c1sc(NC=C(C#N)c2nc(-c3ccc(OC)cc3)cs2)c(C(=O)OCC)c1C.

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

The InChIKey is FUCRYEXIYBLUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5S2/c1-5-11-33-25(30)21-15(3)20(24(29)32-6-2)23(35-21)27-13-17(12-26)22-28-19(14-34-22)16-7-9-18(31-4)10-8-16/h5,7-10,13-14,27H,1,6,11H2,2-4H3.

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

4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 509.61 g/mol, XLogP of 5.68, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-ethyl 2-O-prop-2-enyl 5-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 3818507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).