(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-3-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-1-ium-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1H-inden-5-yl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide;trans-(1S,2S)-2-phenyl-N-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide;chloride

C115H109ClN12O14S5 — CID 162291878

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-3-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-1-ium-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1H-inden-5-yl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide;trans-(1S,2S)-2-phenyl-N-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide;chloride
SMILESCCN(Cc1cccs1)C(=O)/C=C/c1ccc2c(c1)CCO2.CCN(Cc1ccoc1)C(=O)/C=C/c1ccc2c(c1)OCO2.Cc1n[nH]c(C)c1N(Cc1cccs1)C(=O)/C=C/c1ccc2c(c1)CCC2.O=C(/C=C/c1ccc2c(c1)OCO2)N(Cc1cccs1)c1ccc[nH+]c1.O=C(/C=C/c1ccc2c(c1)OCO2)N(Cc1cccs1)c1ccccn1.O=C([C@H]1C[C@@H]1c1ccccc1)N(Cc1cccs1)c1cn[nH]c1.[Cl-]
InChIInChI=1S/C22H23N3OS.2C20H16N2O3S.C18H17N3OS.C18H19NO2S.C17H17NO4.ClH/c1-15-22(16(2)24-23-15)25(14-20-7-4-12-27-20)21(26)11-9-17-8-10-18-5-3-6-19(18)13-17;23-20(8-6-15-5-7-18-19(11-15)25-14-24-18)22(13-17-4-2-10-26-17)16-3-1-9-21-12-16;23-20(9-7-15-6-8-17-18(12-15)25-14-24-17)22(13-16-4-3-11-26-16)19-5-1-2-10-21-19;22-18(17-9-16(17)13-5-2-1-3-6-13)21(14-10-19-20-11-14)12-15-7-4-8-23-15;1-2-19(13-16-4-3-11-22-16)18(20)8-6-14-5-7-17-15(12-14)9-10-21-17;1-2-18(10-14-7-8-20-11-14)17(19)6-4-13-3-5-15-16(9-13)22-12-21-15;/h4,7-13H,3,5-6,14H2,1-2H3,(H,23,24);2*1-12H,13-14H2;1-8,10-11,16-17H,9,12H2,(H,19,20);3-8,11-12H,2,9-10,13H2,1H3;3-9,11H,2,10,12H2,1H3;1H/b11-9+;8-6+;9-7+;;8-6+;6-4+;/t;;;16-,17+;;;/m...1.../s1
InChIKeyURSLRPXIXTWBAG-JWKUFRNGSA-N
MW2078.99 g/mol
LogP20.11
Rot. Bonds30

About (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-3-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-1-ium-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1H-inden-5-yl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide;trans-(1S,2S)-2-phenyl-N-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide;chloride

(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-3-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-1-ium-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1H-inden-5-yl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide;trans-(1S,2S)-2-phenyl-N-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide;chloride (PubChem CID 162291878) has the molecular formula C115H109ClN12O14S5 and a molecular weight of 2078.99 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-3-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-1-ium-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1H-inden-5-yl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide;trans-(1S,2S)-2-phenyl-N-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide;chloride.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-3-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-1-ium-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1H-inden-5-yl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide;trans-(1S,2S)-2-phenyl-N-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide;chloride
PubChem CID162291878
Molecular FormulaC115H109ClN12O14S5
Molecular Weight2078.99 g/mol
Exact Mass2076.65
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-3-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-1-ium-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1H-inden-5-yl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide;trans-(1S,2S)-2-phenyl-N-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide;chloride
SMILESCCN(Cc1cccs1)C(=O)/C=C/c1ccc2c(c1)CCO2.CCN(Cc1ccoc1)C(=O)/C=C/c1ccc2c(c1)OCO2.Cc1n[nH]c(C)c1N(Cc1cccs1)C(=O)/C=C/c1ccc2c(c1)CCC2.O=C(/C=C/c1ccc2c(c1)OCO2)N(Cc1cccs1)c1ccc[nH+]c1.O=C(/C=C/c1ccc2c(c1)OCO2)N(Cc1cccs1)c1ccccn1.O=C([C@H]1C[C@@H]1c1ccccc1)N(Cc1cccs1)c1cn[nH]c1.[Cl-]
InChIInChI=1S/C22H23N3OS.2C20H16N2O3S.C18H17N3OS.C18H19NO2S.C17H17NO4.ClH/c1-15-22(16(2)24-23-15)25(14-20-7-4-12-27-20)21(26)11-9-17-8-10-18-5-3-6-19(18)13-17;23-20(8-6-15-5-7-18-19(11-15)25-14-24-18)22(13-17-4-2-10-26-17)16-3-1-9-21-12-16;23-20(9-7-15-6-8-17-18(12-15)25-14-24-17)22(13-16-4-3-11-26-16)19-5-1-2-10-21-19;22-18(17-9-16(17)13-5-2-1-3-6-13)21(14-10-19-20-11-14)12-15-7-4-8-23-15;1-2-19(13-16-4-3-11-22-16)18(20)8-6-14-5-7-17-15(12-14)9-10-21-17;1-2-18(10-14-7-8-20-11-14)17(19)6-4-13-3-5-15-16(9-13)22-12-21-15;/h4,7-13H,3,5-6,14H2,1-2H3,(H,23,24);2*1-12H,13-14H2;1-8,10-11,16-17H,9,12H2,(H,19,20);3-8,11-12H,2,9-10,13H2,1H3;3-9,11H,2,10,12H2,1H3;1H/b11-9+;8-6+;9-7+;;8-6+;6-4+;/t;;;16-,17+;;;/m...1.../s1
InChIKeyURSLRPXIXTWBAG-JWKUFRNGSA-N
XLogP20.11
TPSA284.00 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002078.99
LogP ≤ 520.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-3-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-1-ium-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1H-inden-5-yl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide;trans-(1S,2S)-2-phenyl-N-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide;chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-3-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-1-ium-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1H-inden-5-yl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide;trans-(1S,2S)-2-phenyl-N-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide;chloride?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-3-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-1-ium-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1H-inden-5-yl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide;trans-(1S,2S)-2-phenyl-N-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide;chloride (CID 162291878) is (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-3-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-1-ium-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1H-inden-5-yl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide;trans-(1S,2S)-2-phenyl-N-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide;chloride.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-3-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-1-ium-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1H-inden-5-yl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide;trans-(1S,2S)-2-phenyl-N-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide;chloride?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-3-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-1-ium-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1H-inden-5-yl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide;trans-(1S,2S)-2-phenyl-N-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide;chloride is CCN(Cc1cccs1)C(=O)/C=C/c1ccc2c(c1)CCO2.CCN(Cc1ccoc1)C(=O)/C=C/c1ccc2c(c1)OCO2.Cc1n[nH]c(C)c1N(Cc1cccs1)C(=O)/C=C/c1ccc2c(c1)CCC2.O=C(/C=C/c1ccc2c(c1)OCO2)N(Cc1cccs1)c1ccc[nH+]c1.O=C(/C=C/c1ccc2c(c1)OCO2)N(Cc1cccs1)c1ccccn1.O=C([C@H]1C[C@@H]1c1ccccc1)N(Cc1cccs1)c1cn[nH]c1.[Cl-].
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-3-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-1-ium-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1H-inden-5-yl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide;trans-(1S,2S)-2-phenyl-N-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide;chloride?
The InChIKey is URSLRPXIXTWBAG-JWKUFRNGSA-N. The full InChI is InChI=1S/C22H23N3OS.2C20H16N2O3S.C18H17N3OS.C18H19NO2S.C17H17NO4.ClH/c1-15-22(16(2)24-23-15)25(14-20-7-4-12-27-20)21(26)11-9-17-8-10-18-5-3-6-19(18)13-17;23-20(8-6-15-5-7-18-19(11-15)25-14-24-18)22(13-17-4-2-10-26-17)16-3-1-9-21-12-16;23-20(9-7-15-6-8-17-18(12-15)25-14-24-17)22(13-16-4-3-11-26-16)19-5-1-2-10-21-19;22-18(17-9-16(17)13-5-2-1-3-6-13)21(14-10-19-20-11-14)12-15-7-4-8-23-15;1-2-19(13-16-4-3-11-22-16)18(20)8-6-14-5-7-17-15(12-14)9-10-21-17;1-2-18(10-14-7-8-20-11-14)17(19)6-4-13-3-5-15-16(9-13)22-12-21-15;/h4,7-13H,3,5-6,14H2,1-2H3,(H,23,24);2*1-12H,13-14H2;1-8,10-11,16-17H,9,12H2,(H,19,20);3-8,11-12H,2,9-10,13H2,1H3;3-9,11H,2,10,12H2,1H3;1H/b11-9+;8-6+;9-7+;;8-6+;6-4+;/t;;;16-,17+;;;/m...1.../s1.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-3-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-1-ium-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1H-inden-5-yl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide;trans-(1S,2S)-2-phenyl-N-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide;chloride?
(E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-3-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-1-ium-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1H-inden-5-yl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide;trans-(1S,2S)-2-phenyl-N-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide;chloride has a molecular weight of 2078.99 g/mol, XLogP of 20.11, 30 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-ethyl-N-(furan-3-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-1-ium-3-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(1,3-benzodioxol-5-yl)-N-pyridin-2-yl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide;(E)-3-(2,3-dihydro-1H-inden-5-yl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide;trans-(1S,2S)-2-phenyl-N-(1H-pyrazol-4-yl)-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide;chloride is sourced from PubChem (CID 162291878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).