[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(2-amino-2-oxoethyl)phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclopropylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-[2-(methanesulfonamido)ethyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(methanesulfonamido)phenyl]carbamate;tris(2,2,2-trifluoroacetic acid)

C105H100F9N15O23S6 — CID 159250838

IUPAC[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(2-amino-2-oxoethyl)phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclopropylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-[2-(methanesulfonamido)ethyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(methanesulfonamido)phenyl]carbamate;tris(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.[H]/N=C(\N)c1cc2c(OC(COC(=O)NC3CC3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccc(CC(N)=O)cc3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccc(CCNS(C)(=O)=O)cc3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3)cccc2s1
InChIInChI=1S/C27H28N4O5S2.C26H24N4O4S.C25H24N4O5S2.C21H21N3O3S.3C2HF3O2/c1-38(33,34)30-15-14-18-10-12-20(13-11-18)31-27(32)35-17-23(19-6-3-2-4-7-19)36-22-8-5-9-24-21(22)16-25(37-24)26(28)29;27-24(31)13-16-9-11-18(12-10-16)30-26(32)33-15-21(17-5-2-1-3-6-17)34-20-7-4-8-22-19(20)14-23(35-22)25(28)29;1-36(31,32)29-18-12-10-17(11-13-18)28-25(30)33-15-21(16-6-3-2-4-7-16)34-20-8-5-9-22-19(20)14-23(35-22)24(26)27;22-20(23)19-11-15-16(7-4-8-18(15)28-19)27-17(13-5-2-1-3-6-13)12-26-21(25)24-14-9-10-14;3*3-2(4,5)1(6)7/h2-13,16,23,30H,14-15,17H2,1H3,(H3,28,29)(H,31,32);1-12,14,21H,13,15H2,(H2,27,31)(H3,28,29)(H,30,32);2-14,21,29H,15H2,1H3,(H3,26,27)(H,28,30);1-8,11,14,17H,9-10,12H2,(H3,22,23)(H,24,25);3*(H,6,7)
InChIKeyROAIDGJPUOLXCL-UHFFFAOYSA-N
MW2303.42 g/mol
LogP20.25
Rot. Bonds36

About [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(2-amino-2-oxoethyl)phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclopropylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-[2-(methanesulfonamido)ethyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(methanesulfonamido)phenyl]carbamate;tris(2,2,2-trifluoroacetic acid)

[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(2-amino-2-oxoethyl)phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclopropylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-[2-(methanesulfonamido)ethyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(methanesulfonamido)phenyl]carbamate;tris(2,2,2-trifluoroacetic acid) (PubChem CID 159250838) has the molecular formula C105H100F9N15O23S6 and a molecular weight of 2303.42 g/mol. Its IUPAC name is [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(2-amino-2-oxoethyl)phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclopropylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-[2-(methanesulfonamido)ethyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(methanesulfonamido)phenyl]carbamate;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(2-amino-2-oxoethyl)phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclopropylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-[2-(methanesulfonamido)ethyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(methanesulfonamido)phenyl]carbamate;tris(2,2,2-trifluoroacetic acid)
PubChem CID159250838
Molecular FormulaC105H100F9N15O23S6
Molecular Weight2303.42 g/mol
Exact Mass2301.53
IUPAC Name[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(2-amino-2-oxoethyl)phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclopropylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-[2-(methanesulfonamido)ethyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(methanesulfonamido)phenyl]carbamate;tris(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.[H]/N=C(\N)c1cc2c(OC(COC(=O)NC3CC3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccc(CC(N)=O)cc3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccc(CCNS(C)(=O)=O)cc3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3)cccc2s1
InChIInChI=1S/C27H28N4O5S2.C26H24N4O4S.C25H24N4O5S2.C21H21N3O3S.3C2HF3O2/c1-38(33,34)30-15-14-18-10-12-20(13-11-18)31-27(32)35-17-23(19-6-3-2-4-7-19)36-22-8-5-9-24-21(22)16-25(37-24)26(28)29;27-24(31)13-16-9-11-18(12-10-16)30-26(32)33-15-21(17-5-2-1-3-6-17)34-20-7-4-8-22-19(20)14-23(35-22)25(28)29;1-36(31,32)29-18-12-10-17(11-13-18)28-25(30)33-15-21(16-6-3-2-4-7-16)34-20-8-5-9-22-19(20)14-23(35-22)24(26)27;22-20(23)19-11-15-16(7-4-8-18(15)28-19)27-17(13-5-2-1-3-6-13)12-26-21(25)24-14-9-10-14;3*3-2(4,5)1(6)7/h2-13,16,23,30H,14-15,17H2,1H3,(H3,28,29)(H,31,32);1-12,14,21H,13,15H2,(H2,27,31)(H3,28,29)(H,30,32);2-14,21,29H,15H2,1H3,(H3,26,27)(H,28,30);1-8,11,14,17H,9-10,12H2,(H3,22,23)(H,24,25);3*(H,6,7)
InChIKeyROAIDGJPUOLXCL-UHFFFAOYSA-N
XLogP20.25
TPSA637.05 Ų
H-Bond Donors18
H-Bond Acceptors28
Rotatable Bonds36
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002303.42
LogP ≤ 520.25
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1028

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-[4-(2-amino-2-oxoethyl)phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclopropylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-[2-(methanesulfonamido)ethyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(methanesulfonamido)phenyl]carbamate;tris(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(2-amino-2-oxoethyl)phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclopropylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-[2-(methanesulfonamido)ethyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(methanesulfonamido)phenyl]carbamate;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(2-amino-2-oxoethyl)phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclopropylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-[2-(methanesulfonamido)ethyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(methanesulfonamido)phenyl]carbamate;tris(2,2,2-trifluoroacetic acid) (CID 159250838) is [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(2-amino-2-oxoethyl)phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclopropylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-[2-(methanesulfonamido)ethyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(methanesulfonamido)phenyl]carbamate;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(2-amino-2-oxoethyl)phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclopropylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-[2-(methanesulfonamido)ethyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(methanesulfonamido)phenyl]carbamate;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(2-amino-2-oxoethyl)phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclopropylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-[2-(methanesulfonamido)ethyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(methanesulfonamido)phenyl]carbamate;tris(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.[H]/N=C(\N)c1cc2c(OC(COC(=O)NC3CC3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccc(CC(N)=O)cc3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccc(CCNS(C)(=O)=O)cc3)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(OC(COC(=O)Nc3ccc(NS(C)(=O)=O)cc3)c3ccccc3)cccc2s1.
What is the InChIKey of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(2-amino-2-oxoethyl)phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclopropylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-[2-(methanesulfonamido)ethyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(methanesulfonamido)phenyl]carbamate;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is ROAIDGJPUOLXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S2.C26H24N4O4S.C25H24N4O5S2.C21H21N3O3S.3C2HF3O2/c1-38(33,34)30-15-14-18-10-12-20(13-11-18)31-27(32)35-17-23(19-6-3-2-4-7-19)36-22-8-5-9-24-21(22)16-25(37-24)26(28)29;27-24(31)13-16-9-11-18(12-10-16)30-26(32)33-15-21(17-5-2-1-3-6-17)34-20-7-4-8-22-19(20)14-23(35-22)25(28)29;1-36(31,32)29-18-12-10-17(11-13-18)28-25(30)33-15-21(16-6-3-2-4-7-16)34-20-8-5-9-22-19(20)14-23(35-22)24(26)27;22-20(23)19-11-15-16(7-4-8-18(15)28-19)27-17(13-5-2-1-3-6-13)12-26-21(25)24-14-9-10-14;3*3-2(4,5)1(6)7/h2-13,16,23,30H,14-15,17H2,1H3,(H3,28,29)(H,31,32);1-12,14,21H,13,15H2,(H2,27,31)(H3,28,29)(H,30,32);2-14,21,29H,15H2,1H3,(H3,26,27)(H,28,30);1-8,11,14,17H,9-10,12H2,(H3,22,23)(H,24,25);3*(H,6,7).
What are the key properties of [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(2-amino-2-oxoethyl)phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclopropylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-[2-(methanesulfonamido)ethyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(methanesulfonamido)phenyl]carbamate;tris(2,2,2-trifluoroacetic acid)?
[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(2-amino-2-oxoethyl)phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclopropylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-[2-(methanesulfonamido)ethyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(methanesulfonamido)phenyl]carbamate;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 2303.42 g/mol, XLogP of 20.25, 36 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(2-amino-2-oxoethyl)phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-cyclopropylcarbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-[2-(methanesulfonamido)ethyl]phenyl]carbamate;[2-[(2-carbamimidoyl-1-benzothiophen-4-yl)oxy]-2-phenylethyl] N-[4-(methanesulfonamido)phenyl]carbamate;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159250838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).