N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4-methoxyphenyl]-5-phenyl-1,3-oxazole-2-carboxamide

C26H22N4O5S2 — CID 166755249

About N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4-methoxyphenyl]-5-phenyl-1,3-oxazole-2-carboxamide

N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4-methoxyphenyl]-5-phenyl-1,3-oxazole-2-carboxamide (PubChem CID 166755249) has the molecular formula C26H22N4O5S2 and a molecular weight of 534.62 g/mol. Its IUPAC name is N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4-methoxyphenyl]-5-phenyl-1,3-oxazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4-methoxyphenyl]-5-phenyl-1,3-oxazole-2-carboxamide
• PubChem CID: 166755249
• Molecular Formula: C26H22N4O5S2
• Molecular Weight: 534.62 g/mol
• Exact Mass: 534.10
• IUPAC Name: N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4-methoxyphenyl]-5-phenyl-1,3-oxazole-2-carboxamide
• SMILES: COc1ccc(NC(=O)c2ncc(-c3ccccc3)o2)cc1S(=O)(=O)Nc1sc2c(c1C#N)CCCC2
• InChI: InChI=1S/C26H22N4O5S2/c1-34-20-12-11-17(29-24(31)25-28-15-21(35-25)16-7-3-2-4-8-16)13-23(20)37(32,33)30-26-19(14-27)18-9-5-6-10-22(18)36-26/h2-4,7-8,11-13,15,30H,5-6,9-10H2,1H3,(H,29,31)
• InChIKey: PZIMGMJIWWCOPJ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 134.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.62
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4-methoxyphenyl]-5-phenyl-1,3-oxazole-2-carboxamide?

The IUPAC name of N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4-methoxyphenyl]-5-phenyl-1,3-oxazole-2-carboxamide (CID 166755249) is N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4-methoxyphenyl]-5-phenyl-1,3-oxazole-2-carboxamide.

What is the SMILES notation for N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4-methoxyphenyl]-5-phenyl-1,3-oxazole-2-carboxamide?

The canonical SMILES for N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4-methoxyphenyl]-5-phenyl-1,3-oxazole-2-carboxamide is COc1ccc(NC(=O)c2ncc(-c3ccccc3)o2)cc1S(=O)(=O)Nc1sc2c(c1C#N)CCCC2.

What is the InChIKey of N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4-methoxyphenyl]-5-phenyl-1,3-oxazole-2-carboxamide?

The InChIKey is PZIMGMJIWWCOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5S2/c1-34-20-12-11-17(29-24(31)25-28-15-21(35-25)16-7-3-2-4-8-16)13-23(20)37(32,33)30-26-19(14-27)18-9-5-6-10-22(18)36-26/h2-4,7-8,11-13,15,30H,5-6,9-10H2,1H3,(H,29,31).

What are the key properties of N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4-methoxyphenyl]-5-phenyl-1,3-oxazole-2-carboxamide?

N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4-methoxyphenyl]-5-phenyl-1,3-oxazole-2-carboxamide has a molecular weight of 534.62 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)sulfamoyl]-4-methoxyphenyl]-5-phenyl-1,3-oxazole-2-carboxamide is sourced from PubChem (CID 166755249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).