4-[(1S,2R)-2-[acetyl(methyl)amino]-1-phenylpropoxy]-1-benzothiophene-2-carboxamide;4-(2-hydroxy-1-phenylethoxy)-1-benzothiophene-2-carboximidamide;6-[(2-methoxy-4-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;6-[(6-methoxy-3-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;4-[(1S,2S)-2-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carboximidamide;pentakis(2,2,2-trifluoroacetic acid)

C99H94F15N13O20S5 — CID 159275131

IUPAC4-[(1S,2R)-2-[acetyl(methyl)amino]-1-phenylpropoxy]-1-benzothiophene-2-carboxamide;4-(2-hydroxy-1-phenylethoxy)-1-benzothiophene-2-carboximidamide;6-[(2-methoxy-4-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;6-[(6-methoxy-3-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;4-[(1S,2S)-2-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carboximidamide;pentakis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N(C)[C@H](C)[C@@H](Oc1cccc2sc(C(N)=O)cc12)c1ccccc1.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(CO)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(O[C@@H](c3ccccc3)[C@H](C)NC)cccc2s1.[H]/N=C(\N)c1cc2ccc(OCc3ccc(OC)nc3)cc2s1.[H]/N=C(\N)c1cc2ccc(OCc3ccnc(OC)c3)cc2s1
InChIInChI=1S/C21H22N2O3S.C19H21N3OS.C17H16N2O2S.2C16H15N3O2S.5C2HF3O2/c1-13(23(3)14(2)24)20(15-8-5-4-6-9-15)26-17-10-7-11-18-16(17)12-19(27-18)21(22)25;1-12(22-2)18(13-7-4-3-5-8-13)23-15-9-6-10-16-14(15)11-17(24-16)19(20)21;18-17(19)16-9-12-13(7-4-8-15(12)22-16)21-14(10-20)11-5-2-1-3-6-11;1-20-15-5-2-10(8-19-15)9-21-12-4-3-11-6-14(16(17)18)22-13(11)7-12;1-20-15-6-10(4-5-19-15)9-21-12-3-2-11-7-14(16(17)18)22-13(11)8-12;5*3-2(4,5)1(6)7/h4-13,20H,1-3H3,(H2,22,25);3-12,18,22H,1-2H3,(H3,20,21);1-9,14,20H,10H2,(H3,18,19);2*2-8H,9H2,1H3,(H3,17,18);5*(H,6,7)/t13-,20-;12-,18+;;;;;;;;/m10......../s1
InChIKeyZZCAXRKAYBSULR-GJNIFRHQSA-N
MW2231.22 g/mol
LogP20.70
Rot. Bonds27

About 4-[(1S,2R)-2-[acetyl(methyl)amino]-1-phenylpropoxy]-1-benzothiophene-2-carboxamide;4-(2-hydroxy-1-phenylethoxy)-1-benzothiophene-2-carboximidamide;6-[(2-methoxy-4-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;6-[(6-methoxy-3-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;4-[(1S,2S)-2-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carboximidamide;pentakis(2,2,2-trifluoroacetic acid)

4-[(1S,2R)-2-[acetyl(methyl)amino]-1-phenylpropoxy]-1-benzothiophene-2-carboxamide;4-(2-hydroxy-1-phenylethoxy)-1-benzothiophene-2-carboximidamide;6-[(2-methoxy-4-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;6-[(6-methoxy-3-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;4-[(1S,2S)-2-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carboximidamide;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 159275131) has the molecular formula C99H94F15N13O20S5 and a molecular weight of 2231.22 g/mol. Its IUPAC name is 4-[(1S,2R)-2-[acetyl(methyl)amino]-1-phenylpropoxy]-1-benzothiophene-2-carboxamide;4-(2-hydroxy-1-phenylethoxy)-1-benzothiophene-2-carboximidamide;6-[(2-methoxy-4-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;6-[(6-methoxy-3-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;4-[(1S,2S)-2-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carboximidamide;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(1S,2R)-2-[acetyl(methyl)amino]-1-phenylpropoxy]-1-benzothiophene-2-carboxamide;4-(2-hydroxy-1-phenylethoxy)-1-benzothiophene-2-carboximidamide;6-[(2-methoxy-4-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;6-[(6-methoxy-3-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;4-[(1S,2S)-2-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carboximidamide;pentakis(2,2,2-trifluoroacetic acid)
PubChem CID159275131
Molecular FormulaC99H94F15N13O20S5
Molecular Weight2231.22 g/mol
Exact Mass2229.51
IUPAC Name4-[(1S,2R)-2-[acetyl(methyl)amino]-1-phenylpropoxy]-1-benzothiophene-2-carboxamide;4-(2-hydroxy-1-phenylethoxy)-1-benzothiophene-2-carboximidamide;6-[(2-methoxy-4-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;6-[(6-methoxy-3-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;4-[(1S,2S)-2-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carboximidamide;pentakis(2,2,2-trifluoroacetic acid)
SMILESCC(=O)N(C)[C@H](C)[C@@H](Oc1cccc2sc(C(N)=O)cc12)c1ccccc1.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(CO)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(O[C@@H](c3ccccc3)[C@H](C)NC)cccc2s1.[H]/N=C(\N)c1cc2ccc(OCc3ccc(OC)nc3)cc2s1.[H]/N=C(\N)c1cc2ccc(OCc3ccnc(OC)c3)cc2s1
InChIInChI=1S/C21H22N2O3S.C19H21N3OS.C17H16N2O2S.2C16H15N3O2S.5C2HF3O2/c1-13(23(3)14(2)24)20(15-8-5-4-6-9-15)26-17-10-7-11-18-16(17)12-19(27-18)21(22)25;1-12(22-2)18(13-7-4-3-5-8-13)23-15-9-6-10-16-14(15)11-17(24-16)19(20)21;18-17(19)16-9-12-13(7-4-8-15(12)22-16)21-14(10-20)11-5-2-1-3-6-11;1-20-15-5-2-10(8-19-15)9-21-12-4-3-11-6-14(16(17)18)22-13(11)7-12;1-20-15-6-10(4-5-19-15)9-21-12-3-2-11-7-14(16(17)18)22-13(11)8-12;5*3-2(4,5)1(6)7/h4-13,20H,1-3H3,(H2,22,25);3-12,18,22H,1-2H3,(H3,20,21);1-9,14,20H,10H2,(H3,18,19);2*2-8H,9H2,1H3,(H3,17,18);5*(H,6,7)/t13-,20-;12-,18+;;;;;;;;/m10......../s1
InChIKeyZZCAXRKAYBSULR-GJNIFRHQSA-N
XLogP20.70
TPSA572.03 Ų
H-Bond Donors16
H-Bond Acceptors27
Rotatable Bonds27
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002231.22
LogP ≤ 520.70
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 4-[(1S,2R)-2-[acetyl(methyl)amino]-1-phenylpropoxy]-1-benzothiophene-2-carboxamide;4-(2-hydroxy-1-phenylethoxy)-1-benzothiophene-2-carboximidamide;6-[(2-methoxy-4-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;6-[(6-methoxy-3-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;4-[(1S,2S)-2-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carboximidamide;pentakis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-2-[acetyl(methyl)amino]-1-phenylpropoxy]-1-benzothiophene-2-carboxamide;4-(2-hydroxy-1-phenylethoxy)-1-benzothiophene-2-carboximidamide;6-[(2-methoxy-4-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;6-[(6-methoxy-3-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;4-[(1S,2S)-2-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carboximidamide;pentakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(1S,2R)-2-[acetyl(methyl)amino]-1-phenylpropoxy]-1-benzothiophene-2-carboxamide;4-(2-hydroxy-1-phenylethoxy)-1-benzothiophene-2-carboximidamide;6-[(2-methoxy-4-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;6-[(6-methoxy-3-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;4-[(1S,2S)-2-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carboximidamide;pentakis(2,2,2-trifluoroacetic acid) (CID 159275131) is 4-[(1S,2R)-2-[acetyl(methyl)amino]-1-phenylpropoxy]-1-benzothiophene-2-carboxamide;4-(2-hydroxy-1-phenylethoxy)-1-benzothiophene-2-carboximidamide;6-[(2-methoxy-4-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;6-[(6-methoxy-3-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;4-[(1S,2S)-2-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carboximidamide;pentakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(1S,2R)-2-[acetyl(methyl)amino]-1-phenylpropoxy]-1-benzothiophene-2-carboxamide;4-(2-hydroxy-1-phenylethoxy)-1-benzothiophene-2-carboximidamide;6-[(2-methoxy-4-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;6-[(6-methoxy-3-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;4-[(1S,2S)-2-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carboximidamide;pentakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(1S,2R)-2-[acetyl(methyl)amino]-1-phenylpropoxy]-1-benzothiophene-2-carboxamide;4-(2-hydroxy-1-phenylethoxy)-1-benzothiophene-2-carboximidamide;6-[(2-methoxy-4-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;6-[(6-methoxy-3-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;4-[(1S,2S)-2-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carboximidamide;pentakis(2,2,2-trifluoroacetic acid) is CC(=O)N(C)[C@H](C)[C@@H](Oc1cccc2sc(C(N)=O)cc12)c1ccccc1.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(CO)c3ccccc3)cccc2s1.[H]/N=C(\N)c1cc2c(O[C@@H](c3ccccc3)[C@H](C)NC)cccc2s1.[H]/N=C(\N)c1cc2ccc(OCc3ccc(OC)nc3)cc2s1.[H]/N=C(\N)c1cc2ccc(OCc3ccnc(OC)c3)cc2s1.
What is the InChIKey of 4-[(1S,2R)-2-[acetyl(methyl)amino]-1-phenylpropoxy]-1-benzothiophene-2-carboxamide;4-(2-hydroxy-1-phenylethoxy)-1-benzothiophene-2-carboximidamide;6-[(2-methoxy-4-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;6-[(6-methoxy-3-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;4-[(1S,2S)-2-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carboximidamide;pentakis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZZCAXRKAYBSULR-GJNIFRHQSA-N. The full InChI is InChI=1S/C21H22N2O3S.C19H21N3OS.C17H16N2O2S.2C16H15N3O2S.5C2HF3O2/c1-13(23(3)14(2)24)20(15-8-5-4-6-9-15)26-17-10-7-11-18-16(17)12-19(27-18)21(22)25;1-12(22-2)18(13-7-4-3-5-8-13)23-15-9-6-10-16-14(15)11-17(24-16)19(20)21;18-17(19)16-9-12-13(7-4-8-15(12)22-16)21-14(10-20)11-5-2-1-3-6-11;1-20-15-5-2-10(8-19-15)9-21-12-4-3-11-6-14(16(17)18)22-13(11)7-12;1-20-15-6-10(4-5-19-15)9-21-12-3-2-11-7-14(16(17)18)22-13(11)8-12;5*3-2(4,5)1(6)7/h4-13,20H,1-3H3,(H2,22,25);3-12,18,22H,1-2H3,(H3,20,21);1-9,14,20H,10H2,(H3,18,19);2*2-8H,9H2,1H3,(H3,17,18);5*(H,6,7)/t13-,20-;12-,18+;;;;;;;;/m10......../s1.
What are the key properties of 4-[(1S,2R)-2-[acetyl(methyl)amino]-1-phenylpropoxy]-1-benzothiophene-2-carboxamide;4-(2-hydroxy-1-phenylethoxy)-1-benzothiophene-2-carboximidamide;6-[(2-methoxy-4-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;6-[(6-methoxy-3-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;4-[(1S,2S)-2-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carboximidamide;pentakis(2,2,2-trifluoroacetic acid)?
4-[(1S,2R)-2-[acetyl(methyl)amino]-1-phenylpropoxy]-1-benzothiophene-2-carboxamide;4-(2-hydroxy-1-phenylethoxy)-1-benzothiophene-2-carboximidamide;6-[(2-methoxy-4-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;6-[(6-methoxy-3-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;4-[(1S,2S)-2-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carboximidamide;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2231.22 g/mol, XLogP of 20.70, 27 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-2-[acetyl(methyl)amino]-1-phenylpropoxy]-1-benzothiophene-2-carboxamide;4-(2-hydroxy-1-phenylethoxy)-1-benzothiophene-2-carboximidamide;6-[(2-methoxy-4-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;6-[(6-methoxy-3-pyridinyl)methoxy]-1-benzothiophene-2-carboximidamide;4-[(1S,2S)-2-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carboximidamide;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159275131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).