2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide;6-(1,2-diphenylethoxy)-1-benzothiophene-2-carboximidamide;methyl 3-[(2-carbamimidoyl-1-benzothiophen-6-yl)oxymethyl]benzoate;tris(2,2,2-trifluoroacetic acid);6-[[3-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboximidamide

C87H73F12N9O14S5 — CID 159339672

About 2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide;6-(1,2-diphenylethoxy)-1-benzothiophene-2-carboximidamide;methyl 3-[(2-carbamimidoyl-1-benzothiophen-6-yl)oxymethyl]benzoate;tris(2,2,2-trifluoroacetic acid);6-[[3-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboximidamide

2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide;6-(1,2-diphenylethoxy)-1-benzothiophene-2-carboximidamide;methyl 3-[(2-carbamimidoyl-1-benzothiophen-6-yl)oxymethyl]benzoate;tris(2,2,2-trifluoroacetic acid);6-[[3-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboximidamide (PubChem CID 159339672) has the molecular formula C87H73F12N9O14S5 and a molecular weight of 1856.90 g/mol. Its IUPAC name is 2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide;6-(1,2-diphenylethoxy)-1-benzothiophene-2-carboximidamide;methyl 3-[(2-carbamimidoyl-1-benzothiophen-6-yl)oxymethyl]benzoate;tris(2,2,2-trifluoroacetic acid);6-[[3-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboximidamide.

Molecular Properties

• Compound Name: 2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide;6-(1,2-diphenylethoxy)-1-benzothiophene-2-carboximidamide;methyl 3-[(2-carbamimidoyl-1-benzothiophen-6-yl)oxymethyl]benzoate;tris(2,2,2-trifluoroacetic acid);6-[[3-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboximidamide
• PubChem CID: 159339672
• Molecular Formula: C87H73F12N9O14S5
• Molecular Weight: 1856.90 g/mol
• Exact Mass: 1855.37
• IUPAC Name: 2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide;6-(1,2-diphenylethoxy)-1-benzothiophene-2-carboximidamide;methyl 3-[(2-carbamimidoyl-1-benzothiophen-6-yl)oxymethyl]benzoate;tris(2,2,2-trifluoroacetic acid);6-[[3-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboximidamide
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc2c(OC(C(=O)NCCc3cccs3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2ccc(OC(Cc3ccccc3)c3ccccc3)cc2s1.[H]/N=C(\N)c1cc2ccc(OCc3cccc(C(=O)OC)c3)cc2s1.[H]/N=C(\N)c1cc2ccc(OCc3cccc(OC(F)(F)F)c3)cc2s1
• InChI: InChI=1S/C23H21N3O2S2.C23H20N2OS.C18H16N2O3S.C17H13F3N2O2S.3C2HF3O2/c24-22(25)20-14-17-18(9-4-10-19(17)30-20)28-21(15-6-2-1-3-7-15)23(27)26-12-11-16-8-5-13-29-16;24-23(25)22-14-18-11-12-19(15-21(18)27-22)26-20(17-9-5-2-6-10-17)13-16-7-3-1-4-8-16;1-22-18(21)13-4-2-3-11(7-13)10-23-14-6-5-12-8-16(17(19)20)24-15(12)9-14;18-17(19,20)24-13-3-1-2-10(6-13)9-23-12-5-4-11-7-15(16(21)22)25-14(11)8-12;3*3-2(4,5)1(6)7/h1-10,13-14,21H,11-12H2,(H3,24,25)(H,26,27);1-12,14-15,20H,13H2,(H3,24,25);2-9H,10H2,1H3,(H3,19,20);1-8H,9H2,(H3,21,22);3*(H,6,7)
• InChIKey: YOYUDJUPHZESQW-UHFFFAOYSA-N
• XLogP: 20.39
• TPSA: 412.93 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1856.90
LogP ≤ 5	20.39
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide;6-(1,2-diphenylethoxy)-1-benzothiophene-2-carboximidamide;methyl 3-[(2-carbamimidoyl-1-benzothiophen-6-yl)oxymethyl]benzoate;tris(2,2,2-trifluoroacetic acid);6-[[3-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboximidamide?

The IUPAC name of 2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide;6-(1,2-diphenylethoxy)-1-benzothiophene-2-carboximidamide;methyl 3-[(2-carbamimidoyl-1-benzothiophen-6-yl)oxymethyl]benzoate;tris(2,2,2-trifluoroacetic acid);6-[[3-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboximidamide (CID 159339672) is 2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide;6-(1,2-diphenylethoxy)-1-benzothiophene-2-carboximidamide;methyl 3-[(2-carbamimidoyl-1-benzothiophen-6-yl)oxymethyl]benzoate;tris(2,2,2-trifluoroacetic acid);6-[[3-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboximidamide.

What is the SMILES notation for 2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide;6-(1,2-diphenylethoxy)-1-benzothiophene-2-carboximidamide;methyl 3-[(2-carbamimidoyl-1-benzothiophen-6-yl)oxymethyl]benzoate;tris(2,2,2-trifluoroacetic acid);6-[[3-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboximidamide?

The canonical SMILES for 2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide;6-(1,2-diphenylethoxy)-1-benzothiophene-2-carboximidamide;methyl 3-[(2-carbamimidoyl-1-benzothiophen-6-yl)oxymethyl]benzoate;tris(2,2,2-trifluoroacetic acid);6-[[3-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboximidamide is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc2c(OC(C(=O)NCCc3cccs3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2ccc(OC(Cc3ccccc3)c3ccccc3)cc2s1.[H]/N=C(\N)c1cc2ccc(OCc3cccc(C(=O)OC)c3)cc2s1.[H]/N=C(\N)c1cc2ccc(OCc3cccc(OC(F)(F)F)c3)cc2s1.

What is the InChIKey of 2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide;6-(1,2-diphenylethoxy)-1-benzothiophene-2-carboximidamide;methyl 3-[(2-carbamimidoyl-1-benzothiophen-6-yl)oxymethyl]benzoate;tris(2,2,2-trifluoroacetic acid);6-[[3-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboximidamide?

The InChIKey is YOYUDJUPHZESQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S2.C23H20N2OS.C18H16N2O3S.C17H13F3N2O2S.3C2HF3O2/c24-22(25)20-14-17-18(9-4-10-19(17)30-20)28-21(15-6-2-1-3-7-15)23(27)26-12-11-16-8-5-13-29-16;24-23(25)22-14-18-11-12-19(15-21(18)27-22)26-20(17-9-5-2-6-10-17)13-16-7-3-1-4-8-16;1-22-18(21)13-4-2-3-11(7-13)10-23-14-6-5-12-8-16(17(19)20)24-15(12)9-14;18-17(19,20)24-13-3-1-2-10(6-13)9-23-12-5-4-11-7-15(16(21)22)25-14(11)8-12;3*3-2(4,5)1(6)7/h1-10,13-14,21H,11-12H2,(H3,24,25)(H,26,27);1-12,14-15,20H,13H2,(H3,24,25);2-9H,10H2,1H3,(H3,19,20);1-8H,9H2,(H3,21,22);3*(H,6,7).

What are the key properties of 2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide;6-(1,2-diphenylethoxy)-1-benzothiophene-2-carboximidamide;methyl 3-[(2-carbamimidoyl-1-benzothiophen-6-yl)oxymethyl]benzoate;tris(2,2,2-trifluoroacetic acid);6-[[3-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboximidamide?

2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide;6-(1,2-diphenylethoxy)-1-benzothiophene-2-carboximidamide;methyl 3-[(2-carbamimidoyl-1-benzothiophen-6-yl)oxymethyl]benzoate;tris(2,2,2-trifluoroacetic acid);6-[[3-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboximidamide has a molecular weight of 1856.90 g/mol, XLogP of 20.39, 24 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide;6-(1,2-diphenylethoxy)-1-benzothiophene-2-carboximidamide;methyl 3-[(2-carbamimidoyl-1-benzothiophen-6-yl)oxymethyl]benzoate;tris(2,2,2-trifluoroacetic acid);6-[[3-(trifluoromethoxy)phenyl]methoxy]-1-benzothiophene-2-carboximidamide is sourced from PubChem (CID 159339672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).