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

C29H31N3O2S2 — CID 6172019

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

ethyl 2-[[(E)-2-cyano-2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 6172019) has the molecular formula C29H31N3O2S2 and a molecular weight of 517.72 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-cyano-2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(E)-2-cyano-2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 6172019
• Molecular Formula: C29H31N3O2S2
• Molecular Weight: 517.72 g/mol
• Exact Mass: 517.19
• IUPAC Name: ethyl 2-[[(E)-2-cyano-2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(N/C=C(\C#N)c2nc(-c3ccc(C4CCCCC4)cc3)cs2)sc2c1CCCC2
• InChI: InChI=1S/C29H31N3O2S2/c1-2-34-29(33)26-23-10-6-7-11-25(23)36-28(26)31-17-22(16-30)27-32-24(18-35-27)21-14-12-20(13-15-21)19-8-4-3-5-9-19/h12-15,17-19,31H,2-11H2,1H3/b22-17+
• InChIKey: WYNNBLWIRDSUJG-OQKWZONESA-N
• XLogP: 7.95
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.72
LogP ≤ 5	7.95
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-[[(E)-2-cyano-2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[(E)-2-cyano-2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 6172019) is ethyl 2-[[(E)-2-cyano-2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[(E)-2-cyano-2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N/C=C(\C#N)c2nc(-c3ccc(C4CCCCC4)cc3)cs2)sc2c1CCCC2.

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

The InChIKey is WYNNBLWIRDSUJG-OQKWZONESA-N. The full InChI is InChI=1S/C29H31N3O2S2/c1-2-34-29(33)26-23-10-6-7-11-25(23)36-28(26)31-17-22(16-30)27-32-24(18-35-27)21-14-12-20(13-15-21)19-8-4-3-5-9-19/h12-15,17-19,31H,2-11H2,1H3/b22-17+.

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

ethyl 2-[[(E)-2-cyano-2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 517.72 g/mol, XLogP of 7.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(E)-2-cyano-2-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6172019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).