ethyl 2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H23N3O3S2 — CID 3731929

About ethyl 2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3731929) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is ethyl 2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3731929
• Molecular Formula: C24H23N3O3S2
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.12
• IUPAC Name: ethyl 2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC=C(C#N)c2nc(-c3ccc(OC)cc3)cs2)sc2c1CCCC2
• InChI: InChI=1S/C24H23N3O3S2/c1-3-30-24(28)21-18-6-4-5-7-20(18)32-23(21)26-13-16(12-25)22-27-19(14-31-22)15-8-10-17(29-2)11-9-15/h8-11,13-14,26H,3-7H2,1-2H3
• InChIKey: TWXNLUPXTIVVRX-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3731929) is ethyl 2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC=C(C#N)c2nc(-c3ccc(OC)cc3)cs2)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is TWXNLUPXTIVVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-3-30-24(28)21-18-6-4-5-7-20(18)32-23(21)26-13-16(12-25)22-27-19(14-31-22)15-8-10-17(29-2)11-9-15/h8-11,13-14,26H,3-7H2,1-2H3.

What are the key properties of ethyl 2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 465.60 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-cyano-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3731929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).