lithium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-chloropyridine-3-carbaldehyde;(E)-3-(6-chloro-3-pyridinyl)prop-2-enoic acid;methane;methyl (E)-3-(6-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide

C66H61Cl6LiN6O13S2 — CID 157373583

IUPAClithium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-chloropyridine-3-carbaldehyde;(E)-3-(6-chloro-3-pyridinyl)prop-2-enoic acid;methane;methyl (E)-3-(6-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide
SMILESC.C=CC(=O)OC.CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CN)O3)s1.CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(Cl)nc2)O3)s1.COC(=O)/C=C/c1ccc(Cl)nc1.O=C(O)/C=C/c1ccc(Cl)nc1.O=Cc1ccc(Cl)nc1.[Li+].[OH-]
InChIInChI=1S/C23H18Cl2N2O3S.C15H14ClNO2S.C9H8ClNO2.C8H6ClNO2.C6H4ClNO.C4H6O2.CH4.Li.H2O/c1-13(28)19-4-5-20(31-19)15-8-16-9-17(30-23(16)18(24)10-15)12-27-22(29)7-3-14-2-6-21(25)26-11-14;1-8(18)13-2-3-14(20-13)9-4-10-5-11(7-17)19-15(10)12(16)6-9;1-13-9(12)5-3-7-2-4-8(10)11-6-7;9-7-3-1-6(5-10-7)2-4-8(11)12;7-6-2-1-5(4-9)3-8-6;1-3-4(5)6-2;;;/h2-8,10-11,17H,9,12H2,1H3,(H,27,29);2-4,6,11H,5,7,17H2,1H3;2-6H,1H3;1-5H,(H,11,12);1-4H;3H,1H2,2H3;1H4;;1H2/q;;;;;;;+1;/p-1/b7-3+;;5-3+;4-2+;;;;;
InChIKeyBKAZZUAURGQVQW-CJDONGEMSA-M
MW1430.04 g/mol
LogP12.10
Rot. Bonds15

About lithium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-chloropyridine-3-carbaldehyde;(E)-3-(6-chloro-3-pyridinyl)prop-2-enoic acid;methane;methyl (E)-3-(6-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide

lithium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-chloropyridine-3-carbaldehyde;(E)-3-(6-chloro-3-pyridinyl)prop-2-enoic acid;methane;methyl (E)-3-(6-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide (PubChem CID 157373583) has the molecular formula C66H61Cl6LiN6O13S2 and a molecular weight of 1430.04 g/mol. Its IUPAC name is lithium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-chloropyridine-3-carbaldehyde;(E)-3-(6-chloro-3-pyridinyl)prop-2-enoic acid;methane;methyl (E)-3-(6-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide.

Molecular Properties

Compound Namelithium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-chloropyridine-3-carbaldehyde;(E)-3-(6-chloro-3-pyridinyl)prop-2-enoic acid;methane;methyl (E)-3-(6-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide
PubChem CID157373583
Molecular FormulaC66H61Cl6LiN6O13S2
Molecular Weight1430.04 g/mol
Exact Mass1426.20
IUPAC Namelithium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-chloropyridine-3-carbaldehyde;(E)-3-(6-chloro-3-pyridinyl)prop-2-enoic acid;methane;methyl (E)-3-(6-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide
SMILESC.C=CC(=O)OC.CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CN)O3)s1.CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(Cl)nc2)O3)s1.COC(=O)/C=C/c1ccc(Cl)nc1.O=C(O)/C=C/c1ccc(Cl)nc1.O=Cc1ccc(Cl)nc1.[Li+].[OH-]
InChIInChI=1S/C23H18Cl2N2O3S.C15H14ClNO2S.C9H8ClNO2.C8H6ClNO2.C6H4ClNO.C4H6O2.CH4.Li.H2O/c1-13(28)19-4-5-20(31-19)15-8-16-9-17(30-23(16)18(24)10-15)12-27-22(29)7-3-14-2-6-21(25)26-11-14;1-8(18)13-2-3-14(20-13)9-4-10-5-11(7-17)19-15(10)12(16)6-9;1-13-9(12)5-3-7-2-4-8(10)11-6-7;9-7-3-1-6(5-10-7)2-4-8(11)12;7-6-2-1-5(4-9)3-8-6;1-3-4(5)6-2;;;/h2-8,10-11,17H,9,12H2,1H3,(H,27,29);2-4,6,11H,5,7,17H2,1H3;2-6H,1H3;1-5H,(H,11,12);1-4H;3H,1H2,2H3;1H4;;1H2/q;;;;;;;+1;/p-1/b7-3+;;5-3+;4-2+;;;;;
InChIKeyBKAZZUAURGQVQW-CJDONGEMSA-M
XLogP12.10
TPSA296.25 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001430.04
LogP ≤ 512.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-chloropyridine-3-carbaldehyde;(E)-3-(6-chloro-3-pyridinyl)prop-2-enoic acid;methane;methyl (E)-3-(6-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-chloropyridine-3-carbaldehyde;(E)-3-(6-chloro-3-pyridinyl)prop-2-enoic acid;methane;methyl (E)-3-(6-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide?
The IUPAC name of lithium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-chloropyridine-3-carbaldehyde;(E)-3-(6-chloro-3-pyridinyl)prop-2-enoic acid;methane;methyl (E)-3-(6-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide (CID 157373583) is lithium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-chloropyridine-3-carbaldehyde;(E)-3-(6-chloro-3-pyridinyl)prop-2-enoic acid;methane;methyl (E)-3-(6-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide.
What is the SMILES notation for lithium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-chloropyridine-3-carbaldehyde;(E)-3-(6-chloro-3-pyridinyl)prop-2-enoic acid;methane;methyl (E)-3-(6-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide?
The canonical SMILES for lithium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-chloropyridine-3-carbaldehyde;(E)-3-(6-chloro-3-pyridinyl)prop-2-enoic acid;methane;methyl (E)-3-(6-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide is C.C=CC(=O)OC.CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CN)O3)s1.CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(Cl)nc2)O3)s1.COC(=O)/C=C/c1ccc(Cl)nc1.O=C(O)/C=C/c1ccc(Cl)nc1.O=Cc1ccc(Cl)nc1.[Li+].[OH-].
What is the InChIKey of lithium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-chloropyridine-3-carbaldehyde;(E)-3-(6-chloro-3-pyridinyl)prop-2-enoic acid;methane;methyl (E)-3-(6-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide?
The InChIKey is BKAZZUAURGQVQW-CJDONGEMSA-M. The full InChI is InChI=1S/C23H18Cl2N2O3S.C15H14ClNO2S.C9H8ClNO2.C8H6ClNO2.C6H4ClNO.C4H6O2.CH4.Li.H2O/c1-13(28)19-4-5-20(31-19)15-8-16-9-17(30-23(16)18(24)10-15)12-27-22(29)7-3-14-2-6-21(25)26-11-14;1-8(18)13-2-3-14(20-13)9-4-10-5-11(7-17)19-15(10)12(16)6-9;1-13-9(12)5-3-7-2-4-8(10)11-6-7;9-7-3-1-6(5-10-7)2-4-8(11)12;7-6-2-1-5(4-9)3-8-6;1-3-4(5)6-2;;;/h2-8,10-11,17H,9,12H2,1H3,(H,27,29);2-4,6,11H,5,7,17H2,1H3;2-6H,1H3;1-5H,(H,11,12);1-4H;3H,1H2,2H3;1H4;;1H2/q;;;;;;;+1;/p-1/b7-3+;;5-3+;4-2+;;;;;.
What are the key properties of lithium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-chloropyridine-3-carbaldehyde;(E)-3-(6-chloro-3-pyridinyl)prop-2-enoic acid;methane;methyl (E)-3-(6-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide?
lithium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-chloropyridine-3-carbaldehyde;(E)-3-(6-chloro-3-pyridinyl)prop-2-enoic acid;methane;methyl (E)-3-(6-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide has a molecular weight of 1430.04 g/mol, XLogP of 12.10, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;6-chloropyridine-3-carbaldehyde;(E)-3-(6-chloro-3-pyridinyl)prop-2-enoic acid;methane;methyl (E)-3-(6-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide is sourced from PubChem (CID 157373583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).