N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide

C23H23F3N6OS — CID 5295264

About N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide (PubChem CID 5295264) has the molecular formula C23H23F3N6OS and a molecular weight of 488.54 g/mol. Its IUPAC name is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
• PubChem CID: 5295264
• Molecular Formula: C23H23F3N6OS
• Molecular Weight: 488.54 g/mol
• Exact Mass: 488.16
• IUPAC Name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
• SMILES: CC(C)(C)C1CCc2c(sc(NC(=O)Cn3nnc(-c4cccc(C(F)(F)F)c4)n3)c2C#N)C1
• InChI: InChI=1S/C23H23F3N6OS/c1-22(2,3)14-7-8-16-17(11-27)21(34-18(16)10-14)28-19(33)12-32-30-20(29-31-32)13-5-4-6-15(9-13)23(24,25)26/h4-6,9,14H,7-8,10,12H2,1-3H3,(H,28,33)
• InChIKey: FCCXHPNFLCAIJK-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.54
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?

The IUPAC name of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide (CID 5295264) is N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide.

What is the SMILES notation for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?

The canonical SMILES for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide is CC(C)(C)C1CCc2c(sc(NC(=O)Cn3nnc(-c4cccc(C(F)(F)F)c4)n3)c2C#N)C1.

What is the InChIKey of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?

The InChIKey is FCCXHPNFLCAIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6OS/c1-22(2,3)14-7-8-16-17(11-27)21(34-18(16)10-14)28-19(33)12-32-30-20(29-31-32)13-5-4-6-15(9-13)23(24,25)26/h4-6,9,14H,7-8,10,12H2,1-3H3,(H,28,33).

What are the key properties of N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?

N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide has a molecular weight of 488.54 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide is sourced from PubChem (CID 5295264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).