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

C65H57Cl6LiN6O13S2 — CID 157281645

IUPAClithium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;2-chloropyridine-3-carbaldehyde;(E)-3-(2-chloro-3-pyridinyl)prop-2-enoic acid;methyl (E)-3-(2-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide
SMILESC=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/c2cccnc2Cl)O3)s1.COC(=O)/C=C/c1cccnc1Cl.O=C(O)/C=C/c1cccnc1Cl.O=Cc1cccnc1Cl.[Li+].[OH-]
InChIInChI=1S/C23H18Cl2N2O3S.C15H14ClNO2S.C9H8ClNO2.C8H6ClNO2.C6H4ClNO.C4H6O2.Li.H2O/c1-13(28)19-5-6-20(31-19)15-9-16-10-17(30-22(16)18(24)11-15)12-27-21(29)7-4-14-3-2-8-26-23(14)25;1-8(18)13-2-3-14(20-13)9-4-10-5-11(7-17)19-15(10)12(16)6-9;1-13-8(12)5-4-7-3-2-6-11-9(7)10;9-8-6(2-1-5-10-8)3-4-7(11)12;7-6-5(4-9)2-1-3-8-6;1-3-4(5)6-2;;/h2-9,11,17H,10,12H2,1H3,(H,27,29);2-4,6,11H,5,7,17H2,1H3;2-6H,1H3;1-5H,(H,11,12);1-4H;3H,1H2,2H3;;1H2/q;;;;;;+1;/p-1/b7-4+;;5-4+;4-3+;;;;
InChIKeyAZSSQOMLYXBOOQ-FJHQVJPNSA-M
MW1413.99 g/mol
LogP11.46
Rot. Bonds15

About lithium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;2-chloropyridine-3-carbaldehyde;(E)-3-(2-chloro-3-pyridinyl)prop-2-enoic acid;methyl (E)-3-(2-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-(2-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;2-chloropyridine-3-carbaldehyde;(E)-3-(2-chloro-3-pyridinyl)prop-2-enoic acid;methyl (E)-3-(2-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide (PubChem CID 157281645) has the molecular formula C65H57Cl6LiN6O13S2 and a molecular weight of 1413.99 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-(2-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;2-chloropyridine-3-carbaldehyde;(E)-3-(2-chloro-3-pyridinyl)prop-2-enoic acid;methyl (E)-3-(2-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-(2-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;2-chloropyridine-3-carbaldehyde;(E)-3-(2-chloro-3-pyridinyl)prop-2-enoic acid;methyl (E)-3-(2-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide
PubChem CID157281645
Molecular FormulaC65H57Cl6LiN6O13S2
Molecular Weight1413.99 g/mol
Exact Mass1410.17
IUPAC Namelithium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;2-chloropyridine-3-carbaldehyde;(E)-3-(2-chloro-3-pyridinyl)prop-2-enoic acid;methyl (E)-3-(2-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide
SMILESC=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/c2cccnc2Cl)O3)s1.COC(=O)/C=C/c1cccnc1Cl.O=C(O)/C=C/c1cccnc1Cl.O=Cc1cccnc1Cl.[Li+].[OH-]
InChIInChI=1S/C23H18Cl2N2O3S.C15H14ClNO2S.C9H8ClNO2.C8H6ClNO2.C6H4ClNO.C4H6O2.Li.H2O/c1-13(28)19-5-6-20(31-19)15-9-16-10-17(30-22(16)18(24)11-15)12-27-21(29)7-4-14-3-2-8-26-23(14)25;1-8(18)13-2-3-14(20-13)9-4-10-5-11(7-17)19-15(10)12(16)6-9;1-13-8(12)5-4-7-3-2-6-11-9(7)10;9-8-6(2-1-5-10-8)3-4-7(11)12;7-6-5(4-9)2-1-3-8-6;1-3-4(5)6-2;;/h2-9,11,17H,10,12H2,1H3,(H,27,29);2-4,6,11H,5,7,17H2,1H3;2-6H,1H3;1-5H,(H,11,12);1-4H;3H,1H2,2H3;;1H2/q;;;;;;+1;/p-1/b7-4+;;5-4+;4-3+;;;;
InChIKeyAZSSQOMLYXBOOQ-FJHQVJPNSA-M
XLogP11.46
TPSA296.25 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001413.99
LogP ≤ 511.46
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-(2-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;2-chloropyridine-3-carbaldehyde;(E)-3-(2-chloro-3-pyridinyl)prop-2-enoic acid;methyl (E)-3-(2-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide 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 lithium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;2-chloropyridine-3-carbaldehyde;(E)-3-(2-chloro-3-pyridinyl)prop-2-enoic acid;methyl (E)-3-(2-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-(2-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;2-chloropyridine-3-carbaldehyde;(E)-3-(2-chloro-3-pyridinyl)prop-2-enoic acid;methyl (E)-3-(2-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide (CID 157281645) is lithium;(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(2-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;2-chloropyridine-3-carbaldehyde;(E)-3-(2-chloro-3-pyridinyl)prop-2-enoic acid;methyl (E)-3-(2-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-(2-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;2-chloropyridine-3-carbaldehyde;(E)-3-(2-chloro-3-pyridinyl)prop-2-enoic acid;methyl (E)-3-(2-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-(2-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;2-chloropyridine-3-carbaldehyde;(E)-3-(2-chloro-3-pyridinyl)prop-2-enoic acid;methyl (E)-3-(2-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide is 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/c2cccnc2Cl)O3)s1.COC(=O)/C=C/c1cccnc1Cl.O=C(O)/C=C/c1cccnc1Cl.O=Cc1cccnc1Cl.[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-(2-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;2-chloropyridine-3-carbaldehyde;(E)-3-(2-chloro-3-pyridinyl)prop-2-enoic acid;methyl (E)-3-(2-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide?
The InChIKey is AZSSQOMLYXBOOQ-FJHQVJPNSA-M. The full InChI is InChI=1S/C23H18Cl2N2O3S.C15H14ClNO2S.C9H8ClNO2.C8H6ClNO2.C6H4ClNO.C4H6O2.Li.H2O/c1-13(28)19-5-6-20(31-19)15-9-16-10-17(30-22(16)18(24)11-15)12-27-21(29)7-4-14-3-2-8-26-23(14)25;1-8(18)13-2-3-14(20-13)9-4-10-5-11(7-17)19-15(10)12(16)6-9;1-13-8(12)5-4-7-3-2-6-11-9(7)10;9-8-6(2-1-5-10-8)3-4-7(11)12;7-6-5(4-9)2-1-3-8-6;1-3-4(5)6-2;;/h2-9,11,17H,10,12H2,1H3,(H,27,29);2-4,6,11H,5,7,17H2,1H3;2-6H,1H3;1-5H,(H,11,12);1-4H;3H,1H2,2H3;;1H2/q;;;;;;+1;/p-1/b7-4+;;5-4+;4-3+;;;;.
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-(2-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;2-chloropyridine-3-carbaldehyde;(E)-3-(2-chloro-3-pyridinyl)prop-2-enoic acid;methyl (E)-3-(2-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-(2-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;2-chloropyridine-3-carbaldehyde;(E)-3-(2-chloro-3-pyridinyl)prop-2-enoic acid;methyl (E)-3-(2-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide has a molecular weight of 1413.99 g/mol, XLogP of 11.46, 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-(2-chloro-3-pyridinyl)prop-2-enamide;1-[5-[2-(aminomethyl)-7-chloro-2,3-dihydro-1-benzofuran-5-yl]thiophen-2-yl]ethanone;2-chloropyridine-3-carbaldehyde;(E)-3-(2-chloro-3-pyridinyl)prop-2-enoic acid;methyl (E)-3-(2-chloro-3-pyridinyl)prop-2-enoate;methyl prop-2-enoate;hydroxide is sourced from PubChem (CID 157281645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).