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

C23H19Cl2N3O2S2 — CID 3792853

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

ethyl 2-[[2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3792853) has the molecular formula C23H19Cl2N3O2S2 and a molecular weight of 504.46 g/mol. Its IUPAC name is ethyl 2-[[2-cyano-2-[4-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3792853
• Molecular Formula: C23H19Cl2N3O2S2
• Molecular Weight: 504.46 g/mol
• Exact Mass: 503.03
• IUPAC Name: ethyl 2-[[2-cyano-2-[4-(3,4-dichlorophenyl)-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(Cl)c(Cl)c3)cs2)sc2c1CCCC2
• InChI: InChI=1S/C23H19Cl2N3O2S2/c1-2-30-23(29)20-15-5-3-4-6-19(15)32-22(20)27-11-14(10-26)21-28-18(12-31-21)13-7-8-16(24)17(25)9-13/h7-9,11-12,27H,2-6H2,1H3
• InChIKey: UGDCAEATQJHLPM-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3792853) is ethyl 2-[[2-cyano-2-[4-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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(Cl)c(Cl)c3)cs2)sc2c1CCCC2.

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

The InChIKey is UGDCAEATQJHLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O2S2/c1-2-30-23(29)20-15-5-3-4-6-19(15)32-22(20)27-11-14(10-26)21-28-18(12-31-21)13-7-8-16(24)17(25)9-13/h7-9,11-12,27H,2-6H2,1H3.

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

ethyl 2-[[2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 504.46 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-cyano-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3792853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).