N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C22H19Cl2N3O2S — CID 4591116

About N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 4591116) has the molecular formula C22H19Cl2N3O2S and a molecular weight of 460.39 g/mol. Its IUPAC name is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 4591116
• Molecular Formula: C22H19Cl2N3O2S
• Molecular Weight: 460.39 g/mol
• Exact Mass: 459.06
• IUPAC Name: N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: CCC1CCc2c(sc(NC(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)c2C#N)C1
• InChI: InChI=1S/C22H19Cl2N3O2S/c1-3-12-7-8-13-14(10-25)22(30-17(13)9-12)26-21(28)18-11(2)29-27-20(18)19-15(23)5-4-6-16(19)24/h4-6,12H,3,7-9H2,1-2H3,(H,26,28)
• InChIKey: WRZCAGMFUDQXFR-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 78.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.39
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 4591116) is N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is CCC1CCc2c(sc(NC(=O)c3c(-c4c(Cl)cccc4Cl)noc3C)c2C#N)C1.

What is the InChIKey of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is WRZCAGMFUDQXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O2S/c1-3-12-7-8-13-14(10-25)22(30-17(13)9-12)26-21(28)18-11(2)29-27-20(18)19-15(23)5-4-6-16(19)24/h4-6,12H,3,7-9H2,1-2H3,(H,26,28).

What are the key properties of N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?

N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 460.39 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 4591116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).