[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclohexylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-diethylcarbamate;1-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl]-3-ethylurea;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-methyl-N-phenylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-propan-2-ylcarbamate;pentakis(2,2,2-trifluoroacetic acid)

C122H125F15N16O24S5 — CID 158499259

IUPAC[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclohexylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-diethylcarbamate;1-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl]-3-ethylurea;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-methyl-N-phenylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-propan-2-ylcarbamate;pentakis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.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(CNC(=O)NCC)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)N(C)c3ccccc3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)N(CC)CC)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)NC(C)C)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)NC3CCCCC3)c3ccccc3)cccc2s1
InChIInChI=1S/C25H23N3O3S.C24H27N3O3S.C22H25N3O3S.C21H23N3O3S.C20H22N4O2S.5C2HF3O2/c1-28(18-11-6-3-7-12-18)25(29)30-16-21(17-9-4-2-5-10-17)31-20-13-8-14-22-19(20)15-23(32-22)24(26)27;25-23(26)22-14-18-19(12-7-13-21(18)31-22)30-20(16-8-3-1-4-9-16)15-29-24(28)27-17-10-5-2-6-11-17;1-3-25(4-2)22(26)27-14-18(15-9-6-5-7-10-15)28-17-11-8-12-19-16(17)13-20(29-19)21(23)24;1-13(2)24-21(25)26-12-17(14-7-4-3-5-8-14)27-16-9-6-10-18-15(16)11-19(28-18)20(22)23;1-2-23-20(25)24-12-16(13-7-4-3-5-8-13)26-15-9-6-10-17-14(15)11-18(27-17)19(21)22;5*3-2(4,5)1(6)7/h2-15,21H,16H2,1H3,(H3,26,27);1,3-4,7-9,12-14,17,20H,2,5-6,10-11,15H2,(H3,25,26)(H,27,28);5-13,18H,3-4,14H2,1-2H3,(H3,23,24);3-11,13,17H,12H2,1-2H3,(H3,22,23)(H,24,25);3-11,16H,2,12H2,1H3,(H3,21,22)(H2,23,24,25);5*(H,6,7)
InChIKeyAUGOVIMLWVBYLD-UHFFFAOYSA-N
MW2644.73 g/mol
LogP26.96
Rot. Bonds36

About [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclohexylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-diethylcarbamate;1-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl]-3-ethylurea;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-methyl-N-phenylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-propan-2-ylcarbamate;pentakis(2,2,2-trifluoroacetic acid)

[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclohexylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-diethylcarbamate;1-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl]-3-ethylurea;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-methyl-N-phenylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-propan-2-ylcarbamate;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 158499259) has the molecular formula C122H125F15N16O24S5 and a molecular weight of 2644.73 g/mol. Its IUPAC name is [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclohexylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-diethylcarbamate;1-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl]-3-ethylurea;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-methyl-N-phenylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-propan-2-ylcarbamate;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclohexylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-diethylcarbamate;1-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl]-3-ethylurea;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-methyl-N-phenylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-propan-2-ylcarbamate;pentakis(2,2,2-trifluoroacetic acid)
PubChem CID158499259
Molecular FormulaC122H125F15N16O24S5
Molecular Weight2644.73 g/mol
Exact Mass2642.74
IUPAC Name[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclohexylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-diethylcarbamate;1-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl]-3-ethylurea;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-methyl-N-phenylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-propan-2-ylcarbamate;pentakis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.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(CNC(=O)NCC)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)N(C)c3ccccc3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)N(CC)CC)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)NC(C)C)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)NC3CCCCC3)c3ccccc3)cccc2s1
InChIInChI=1S/C25H23N3O3S.C24H27N3O3S.C22H25N3O3S.C21H23N3O3S.C20H22N4O2S.5C2HF3O2/c1-28(18-11-6-3-7-12-18)25(29)30-16-21(17-9-4-2-5-10-17)31-20-13-8-14-22-19(20)15-23(32-22)24(26)27;25-23(26)22-14-18-19(12-7-13-21(18)31-22)30-20(16-8-3-1-4-9-16)15-29-24(28)27-17-10-5-2-6-11-17;1-3-25(4-2)22(26)27-14-18(15-9-6-5-7-10-15)28-17-11-8-12-19-16(17)13-20(29-19)21(23)24;1-13(2)24-21(25)26-12-17(14-7-4-3-5-8-14)27-16-9-6-10-18-15(16)11-19(28-18)20(22)23;1-2-23-20(25)24-12-16(13-7-4-3-5-8-13)26-15-9-6-10-17-14(15)11-18(27-17)19(21)22;5*3-2(4,5)1(6)7/h2-15,21H,16H2,1H3,(H3,26,27);1,3-4,7-9,12-14,17,20H,2,5-6,10-11,15H2,(H3,25,26)(H,27,28);5-13,18H,3-4,14H2,1-2H3,(H3,23,24);3-11,13,17H,12H2,1-2H3,(H3,22,23)(H,24,25);3-11,16H,2,12H2,1H3,(H3,21,22)(H2,23,24,25);5*(H,6,7)
InChIKeyAUGOVIMLWVBYLD-UHFFFAOYSA-N
XLogP26.96
TPSA658.87 Ų
H-Bond Donors19
H-Bond Acceptors29
Rotatable Bonds36
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002644.73
LogP ≤ 526.96
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclohexylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-diethylcarbamate;1-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl]-3-ethylurea;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-methyl-N-phenylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-propan-2-ylcarbamate;pentakis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclohexylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-diethylcarbamate;1-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl]-3-ethylurea;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-methyl-N-phenylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-propan-2-ylcarbamate;pentakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclohexylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-diethylcarbamate;1-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl]-3-ethylurea;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-methyl-N-phenylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-propan-2-ylcarbamate;pentakis(2,2,2-trifluoroacetic acid) (CID 158499259) is [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclohexylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-diethylcarbamate;1-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl]-3-ethylurea;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-methyl-N-phenylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-propan-2-ylcarbamate;pentakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclohexylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-diethylcarbamate;1-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl]-3-ethylurea;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-methyl-N-phenylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-propan-2-ylcarbamate;pentakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclohexylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-diethylcarbamate;1-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl]-3-ethylurea;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-methyl-N-phenylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-propan-2-ylcarbamate;pentakis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.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(CNC(=O)NCC)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)N(C)c3ccccc3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)N(CC)CC)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)NC(C)C)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)NC3CCCCC3)c3ccccc3)cccc2s1.
What is the InChIKey of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclohexylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-diethylcarbamate;1-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl]-3-ethylurea;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-methyl-N-phenylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-propan-2-ylcarbamate;pentakis(2,2,2-trifluoroacetic acid)?
The InChIKey is AUGOVIMLWVBYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S.C24H27N3O3S.C22H25N3O3S.C21H23N3O3S.C20H22N4O2S.5C2HF3O2/c1-28(18-11-6-3-7-12-18)25(29)30-16-21(17-9-4-2-5-10-17)31-20-13-8-14-22-19(20)15-23(32-22)24(26)27;25-23(26)22-14-18-19(12-7-13-21(18)31-22)30-20(16-8-3-1-4-9-16)15-29-24(28)27-17-10-5-2-6-11-17;1-3-25(4-2)22(26)27-14-18(15-9-6-5-7-10-15)28-17-11-8-12-19-16(17)13-20(29-19)21(23)24;1-13(2)24-21(25)26-12-17(14-7-4-3-5-8-14)27-16-9-6-10-18-15(16)11-19(28-18)20(22)23;1-2-23-20(25)24-12-16(13-7-4-3-5-8-13)26-15-9-6-10-17-14(15)11-18(27-17)19(21)22;5*3-2(4,5)1(6)7/h2-15,21H,16H2,1H3,(H3,26,27);1,3-4,7-9,12-14,17,20H,2,5-6,10-11,15H2,(H3,25,26)(H,27,28);5-13,18H,3-4,14H2,1-2H3,(H3,23,24);3-11,13,17H,12H2,1-2H3,(H3,22,23)(H,24,25);3-11,16H,2,12H2,1H3,(H3,21,22)(H2,23,24,25);5*(H,6,7).
What are the key properties of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclohexylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-diethylcarbamate;1-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl]-3-ethylurea;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-methyl-N-phenylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-propan-2-ylcarbamate;pentakis(2,2,2-trifluoroacetic acid)?
[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclohexylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-diethylcarbamate;1-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl]-3-ethylurea;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-methyl-N-phenylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-propan-2-ylcarbamate;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2644.73 g/mol, XLogP of 26.96, 36 rotatable bonds, 19 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclohexylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N,N-diethylcarbamate;1-[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl]-3-ethylurea;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-methyl-N-phenylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-propan-2-ylcarbamate;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158499259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).