N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide

C20H16F3N3O2S2 — CID 5226173

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 5226173) has the molecular formula C20H16F3N3O2S2 and a molecular weight of 451.50 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
• PubChem CID: 5226173
• Molecular Formula: C20H16F3N3O2S2
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.06
• IUPAC Name: N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
• SMILES: N#Cc1c(NC(=O)CC2Sc3ccc(C(F)(F)F)cc3NC2=O)sc2c1CCCC2
• InChI: InChI=1S/C20H16F3N3O2S2/c21-20(22,23)10-5-6-15-13(7-10)25-18(28)16(29-15)8-17(27)26-19-12(9-24)11-3-1-2-4-14(11)30-19/h5-7,16H,1-4,8H2,(H,25,28)(H,26,27)
• InChIKey: NFZXSEVKTCEXCK-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 81.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?

The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (CID 5226173) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?

The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is N#Cc1c(NC(=O)CC2Sc3ccc(C(F)(F)F)cc3NC2=O)sc2c1CCCC2.

What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?

The InChIKey is NFZXSEVKTCEXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2S2/c21-20(22,23)10-5-6-15-13(7-10)25-18(28)16(29-15)8-17(27)26-19-12(9-24)11-3-1-2-4-14(11)30-19/h5-7,16H,1-4,8H2,(H,25,28)(H,26,27).

What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 451.50 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 5226173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).