[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-(piperidin-1-ylmethyl)phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid)

C103H104F18N14O24S4 — CID 162119080

IUPAC[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-(piperidin-1-ylmethyl)phenyl]carbamate;hexakis(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.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccccc3CN3CCCCC3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccccc3CN3CCN(C(C)=O)CC3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccccc3CN3CCN(S(C)(=O)=O)CC3)c3ccccc3)cccc2s1
InChIInChI=1S/C31H33N5O4S.C30H33N5O5S2.C30H32N4O3S.6C2HF3O2/c1-21(37)36-16-14-35(15-17-36)19-23-10-5-6-11-25(23)34-31(38)39-20-27(22-8-3-2-4-9-22)40-26-12-7-13-28-24(26)18-29(41-28)30(32)33;1-42(37,38)35-16-14-34(15-17-35)19-22-10-5-6-11-24(22)33-30(36)39-20-26(21-8-3-2-4-9-21)40-25-12-7-13-27-23(25)18-28(41-27)29(31)32;31-29(32)28-18-23-25(14-9-15-27(23)38-28)37-26(21-10-3-1-4-11-21)20-36-30(35)33-24-13-6-5-12-22(24)19-34-16-7-2-8-17-34;6*3-2(4,5)1(6)7/h2-13,18,27H,14-17,19-20H2,1H3,(H3,32,33)(H,34,38);2-13,18,26H,14-17,19-20H2,1H3,(H3,31,32)(H,33,36);1,3-6,9-15,18,26H,2,7-8,16-17,19-20H2,(H3,31,32)(H,33,35);6*(H,6,7)
InChIKeySCOMFDFQQJFMPX-UHFFFAOYSA-N
MW2392.27 g/mol
LogP20.19
Rot. Bonds28

About [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-(piperidin-1-ylmethyl)phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid)

[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-(piperidin-1-ylmethyl)phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid) (PubChem CID 162119080) has the molecular formula C103H104F18N14O24S4 and a molecular weight of 2392.27 g/mol. Its IUPAC name is [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-(piperidin-1-ylmethyl)phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-(piperidin-1-ylmethyl)phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid)
PubChem CID162119080
Molecular FormulaC103H104F18N14O24S4
Molecular Weight2392.27 g/mol
Exact Mass2390.59
IUPAC Name[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-(piperidin-1-ylmethyl)phenyl]carbamate;hexakis(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.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccccc3CN3CCCCC3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccccc3CN3CCN(C(C)=O)CC3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccccc3CN3CCN(S(C)(=O)=O)CC3)c3ccccc3)cccc2s1
InChIInChI=1S/C31H33N5O4S.C30H33N5O5S2.C30H32N4O3S.6C2HF3O2/c1-21(37)36-16-14-35(15-17-36)19-23-10-5-6-11-25(23)34-31(38)39-20-27(22-8-3-2-4-9-22)40-26-12-7-13-28-24(26)18-29(41-28)30(32)33;1-42(37,38)35-16-14-34(15-17-35)19-22-10-5-6-11-24(22)33-30(36)39-20-26(21-8-3-2-4-9-21)40-25-12-7-13-27-23(25)18-28(41-27)29(31)32;31-29(32)28-18-23-25(14-9-15-27(23)38-28)37-26(21-10-3-1-4-11-21)20-36-30(35)33-24-13-6-5-12-22(24)19-34-16-7-2-8-17-34;6*3-2(4,5)1(6)7/h2-13,18,27H,14-17,19-20H2,1H3,(H3,32,33)(H,34,38);2-13,18,26H,14-17,19-20H2,1H3,(H3,31,32)(H,33,36);1,3-6,9-15,18,26H,2,7-8,16-17,19-20H2,(H3,31,32)(H,33,35);6*(H,6,7)
InChIKeySCOMFDFQQJFMPX-UHFFFAOYSA-N
XLogP20.19
TPSA583.50 Ų
H-Bond Donors15
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002392.27
LogP ≤ 520.19
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1027

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-(piperidin-1-ylmethyl)phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-(piperidin-1-ylmethyl)phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid) (CID 162119080) is [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-(piperidin-1-ylmethyl)phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-(piperidin-1-ylmethyl)phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-(piperidin-1-ylmethyl)phenyl]carbamate;hexakis(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.O=C(O)C(F)(F)F.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccccc3CN3CCCCC3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccccc3CN3CCN(C(C)=O)CC3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccccc3CN3CCN(S(C)(=O)=O)CC3)c3ccccc3)cccc2s1.
What is the InChIKey of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-(piperidin-1-ylmethyl)phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid)?
The InChIKey is SCOMFDFQQJFMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4S.C30H33N5O5S2.C30H32N4O3S.6C2HF3O2/c1-21(37)36-16-14-35(15-17-36)19-23-10-5-6-11-25(23)34-31(38)39-20-27(22-8-3-2-4-9-22)40-26-12-7-13-28-24(26)18-29(41-28)30(32)33;1-42(37,38)35-16-14-34(15-17-35)19-22-10-5-6-11-24(22)33-30(36)39-20-26(21-8-3-2-4-9-21)40-25-12-7-13-27-23(25)18-28(41-27)29(31)32;31-29(32)28-18-23-25(14-9-15-27(23)38-28)37-26(21-10-3-1-4-11-21)20-36-30(35)33-24-13-6-5-12-22(24)19-34-16-7-2-8-17-34;6*3-2(4,5)1(6)7/h2-13,18,27H,14-17,19-20H2,1H3,(H3,32,33)(H,34,38);2-13,18,26H,14-17,19-20H2,1H3,(H3,31,32)(H,33,36);1,3-6,9-15,18,26H,2,7-8,16-17,19-20H2,(H3,31,32)(H,33,35);6*(H,6,7).
What are the key properties of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-(piperidin-1-ylmethyl)phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid)?
[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-(piperidin-1-ylmethyl)phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2392.27 g/mol, XLogP of 20.19, 28 rotatable bonds, 15 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-acetylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[2-(piperidin-1-ylmethyl)phenyl]carbamate;hexakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162119080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).