(E)-5-[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(6-amino-3-pyridinyl)pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-prop-1-en-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-N,N-dimethylbenzamide

C193H186Cl7FN22O21S2 — CID 158426121

IUPAC(E)-5-[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(6-amino-3-pyridinyl)pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-prop-1-en-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-N,N-dimethylbenzamide
SMILESC=C(C)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)s1.CC(=O)c1ccc(-c2ccc(Cl)c3c2CC(CCC(=O)/C=C/c2ccc(N)nc2)O3)s1.CC1(F)CN(C(=O)c2ccc(-c3cc(Cl)c4c(c3)CC(CCC(=O)/C=C/c3ccc(N)nc3)O4)cc2)C1.CN(C)C(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)cc1.CN1CCN(C(=O)c2ccc(-c3cc(Cl)c4c(c3)CC(CCC(=O)/C=C/c3ccc(N)nc3)O4)cc2)CC1.Cc1cc(-c2cc(Cl)c3c(c2)CC(CCC(=O)/C=C/c2ccc(N)nc2)O3)ccc1C(=O)N1CCOCC1.Nc1ccc(/C=C/C(=O)CCC2Cc3cc(-c4ccc(C(=O)N5CCCCC5)cc4)cc(Cl)c3O2)cn1
InChIInChI=1S/C30H31ClN4O3.C30H30ClN3O4.C30H30ClN3O3.C29H27ClFN3O3.C26H25ClN4O3.C24H22ClN3O2S.C24H21ClN2O3S/c1-34-12-14-35(15-13-34)30(37)22-6-4-21(5-7-22)23-16-24-17-26(38-29(24)27(31)18-23)10-9-25(36)8-2-20-3-11-28(32)33-19-20;1-19-14-21(4-8-26(19)30(36)34-10-12-37-13-11-34)22-15-23-16-25(38-29(23)27(31)17-22)7-6-24(35)5-2-20-3-9-28(32)33-18-20;31-27-18-23(21-6-8-22(9-7-21)30(36)34-14-2-1-3-15-34)16-24-17-26(37-29(24)27)12-11-25(35)10-4-20-5-13-28(32)33-19-20;1-29(31)16-34(17-29)28(36)20-6-4-19(5-7-20)21-12-22-13-24(37-27(22)25(30)14-21)10-9-23(35)8-2-18-3-11-26(32)33-15-18;1-31(2)26(33)18-7-5-17(6-8-18)19-11-20-12-21(34-25(20)22(27)13-19)15-30-24(32)10-4-16-3-9-23(28)29-14-16;1-14(2)20-5-6-21(31-20)16-9-17-10-18(30-24(17)19(25)11-16)13-28-23(29)8-4-15-3-7-22(26)27-12-15;1-14(28)21-9-10-22(31-21)18-7-8-20(25)24-19(18)12-17(30-24)6-5-16(29)4-2-15-3-11-23(26)27-13-15/h2-8,11,16,18-19,26H,9-10,12-15,17H2,1H3,(H2,32,33);2-5,8-9,14-15,17-18,25H,6-7,10-13,16H2,1H3,(H2,32,33);4-10,13,16,18-19,26H,1-3,11-12,14-15,17H2,(H2,32,33);2-8,11-12,14-15,24H,9-10,13,16-17H2,1H3,(H2,32,33);3-11,13-14,21H,12,15H2,1-2H3,(H2,28,29)(H,30,32);3-9,11-12,18H,1,10,13H2,2H3,(H2,26,27)(H,28,29);2-4,7-11,13,17H,5-6,12H2,1H3,(H2,26,27)/b8-2+;5-2+;10-4+;8-2+;10-4+;8-4+;4-2+
InChIKeyHBBLAWXDBNSSHE-SDKHYYNASA-N
MW3481.05 g/mol
LogP36.03
Rot. Bonds47

About (E)-5-[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(6-amino-3-pyridinyl)pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-prop-1-en-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-N,N-dimethylbenzamide

(E)-5-[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(6-amino-3-pyridinyl)pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-prop-1-en-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-N,N-dimethylbenzamide (PubChem CID 158426121) has the molecular formula C193H186Cl7FN22O21S2 and a molecular weight of 3481.05 g/mol. Its IUPAC name is (E)-5-[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(6-amino-3-pyridinyl)pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-prop-1-en-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name(E)-5-[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(6-amino-3-pyridinyl)pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-prop-1-en-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-N,N-dimethylbenzamide
PubChem CID158426121
Molecular FormulaC193H186Cl7FN22O21S2
Molecular Weight3481.05 g/mol
Exact Mass3475.14
IUPAC Name(E)-5-[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(6-amino-3-pyridinyl)pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-prop-1-en-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-N,N-dimethylbenzamide
SMILESC=C(C)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)s1.CC(=O)c1ccc(-c2ccc(Cl)c3c2CC(CCC(=O)/C=C/c2ccc(N)nc2)O3)s1.CC1(F)CN(C(=O)c2ccc(-c3cc(Cl)c4c(c3)CC(CCC(=O)/C=C/c3ccc(N)nc3)O4)cc2)C1.CN(C)C(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)cc1.CN1CCN(C(=O)c2ccc(-c3cc(Cl)c4c(c3)CC(CCC(=O)/C=C/c3ccc(N)nc3)O4)cc2)CC1.Cc1cc(-c2cc(Cl)c3c(c2)CC(CCC(=O)/C=C/c2ccc(N)nc2)O3)ccc1C(=O)N1CCOCC1.Nc1ccc(/C=C/C(=O)CCC2Cc3cc(-c4ccc(C(=O)N5CCCCC5)cc4)cc(Cl)c3O2)cn1
InChIInChI=1S/C30H31ClN4O3.C30H30ClN3O4.C30H30ClN3O3.C29H27ClFN3O3.C26H25ClN4O3.C24H22ClN3O2S.C24H21ClN2O3S/c1-34-12-14-35(15-13-34)30(37)22-6-4-21(5-7-22)23-16-24-17-26(38-29(24)27(31)18-23)10-9-25(36)8-2-20-3-11-28(32)33-19-20;1-19-14-21(4-8-26(19)30(36)34-10-12-37-13-11-34)22-15-23-16-25(38-29(23)27(31)17-22)7-6-24(35)5-2-20-3-9-28(32)33-18-20;31-27-18-23(21-6-8-22(9-7-21)30(36)34-14-2-1-3-15-34)16-24-17-26(37-29(24)27)12-11-25(35)10-4-20-5-13-28(32)33-19-20;1-29(31)16-34(17-29)28(36)20-6-4-19(5-7-20)21-12-22-13-24(37-27(22)25(30)14-21)10-9-23(35)8-2-18-3-11-26(32)33-15-18;1-31(2)26(33)18-7-5-17(6-8-18)19-11-20-12-21(34-25(20)22(27)13-19)15-30-24(32)10-4-16-3-9-23(28)29-14-16;1-14(2)20-5-6-21(31-20)16-9-17-10-18(30-24(17)19(25)11-16)13-28-23(29)8-4-15-3-7-22(26)27-12-15;1-14(28)21-9-10-22(31-21)18-7-8-20(25)24-19(18)12-17(30-24)6-5-16(29)4-2-15-3-11-23(26)27-13-15/h2-8,11,16,18-19,26H,9-10,12-15,17H2,1H3,(H2,32,33);2-5,8-9,14-15,17-18,25H,6-7,10-13,16H2,1H3,(H2,32,33);4-10,13,16,18-19,26H,1-3,11-12,14-15,17H2,(H2,32,33);2-8,11-12,14-15,24H,9-10,13,16-17H2,1H3,(H2,32,33);3-11,13-14,21H,12,15H2,1-2H3,(H2,28,29)(H,30,32);3-9,11-12,18H,1,10,13H2,2H3,(H2,26,27)(H,28,29);2-4,7-11,13,17H,5-6,12H2,1H3,(H2,26,27)/b8-2+;5-2+;10-4+;8-2+;10-4+;8-4+;4-2+
InChIKeyHBBLAWXDBNSSHE-SDKHYYNASA-N
XLogP36.03
TPSA611.62 Ų
H-Bond Donors9
H-Bond Acceptors38
Rotatable Bonds47
Heavy Atoms246
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003481.05
LogP ≤ 536.03
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze (E)-5-[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(6-amino-3-pyridinyl)pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-prop-1-en-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(6-amino-3-pyridinyl)pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-prop-1-en-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-N,N-dimethylbenzamide?
The IUPAC name of (E)-5-[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(6-amino-3-pyridinyl)pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-prop-1-en-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-N,N-dimethylbenzamide (CID 158426121) is (E)-5-[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(6-amino-3-pyridinyl)pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-prop-1-en-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for (E)-5-[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(6-amino-3-pyridinyl)pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-prop-1-en-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-N,N-dimethylbenzamide?
The canonical SMILES for (E)-5-[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(6-amino-3-pyridinyl)pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-prop-1-en-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-N,N-dimethylbenzamide is C=C(C)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)s1.CC(=O)c1ccc(-c2ccc(Cl)c3c2CC(CCC(=O)/C=C/c2ccc(N)nc2)O3)s1.CC1(F)CN(C(=O)c2ccc(-c3cc(Cl)c4c(c3)CC(CCC(=O)/C=C/c3ccc(N)nc3)O4)cc2)C1.CN(C)C(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)cc1.CN1CCN(C(=O)c2ccc(-c3cc(Cl)c4c(c3)CC(CCC(=O)/C=C/c3ccc(N)nc3)O4)cc2)CC1.Cc1cc(-c2cc(Cl)c3c(c2)CC(CCC(=O)/C=C/c2ccc(N)nc2)O3)ccc1C(=O)N1CCOCC1.Nc1ccc(/C=C/C(=O)CCC2Cc3cc(-c4ccc(C(=O)N5CCCCC5)cc4)cc(Cl)c3O2)cn1.
What is the InChIKey of (E)-5-[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(6-amino-3-pyridinyl)pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-prop-1-en-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-N,N-dimethylbenzamide?
The InChIKey is HBBLAWXDBNSSHE-SDKHYYNASA-N. The full InChI is InChI=1S/C30H31ClN4O3.C30H30ClN3O4.C30H30ClN3O3.C29H27ClFN3O3.C26H25ClN4O3.C24H22ClN3O2S.C24H21ClN2O3S/c1-34-12-14-35(15-13-34)30(37)22-6-4-21(5-7-22)23-16-24-17-26(38-29(24)27(31)18-23)10-9-25(36)8-2-20-3-11-28(32)33-19-20;1-19-14-21(4-8-26(19)30(36)34-10-12-37-13-11-34)22-15-23-16-25(38-29(23)27(31)17-22)7-6-24(35)5-2-20-3-9-28(32)33-18-20;31-27-18-23(21-6-8-22(9-7-21)30(36)34-14-2-1-3-15-34)16-24-17-26(37-29(24)27)12-11-25(35)10-4-20-5-13-28(32)33-19-20;1-29(31)16-34(17-29)28(36)20-6-4-19(5-7-20)21-12-22-13-24(37-27(22)25(30)14-21)10-9-23(35)8-2-18-3-11-26(32)33-15-18;1-31(2)26(33)18-7-5-17(6-8-18)19-11-20-12-21(34-25(20)22(27)13-19)15-30-24(32)10-4-16-3-9-23(28)29-14-16;1-14(2)20-5-6-21(31-20)16-9-17-10-18(30-24(17)19(25)11-16)13-28-23(29)8-4-15-3-7-22(26)27-12-15;1-14(28)21-9-10-22(31-21)18-7-8-20(25)24-19(18)12-17(30-24)6-5-16(29)4-2-15-3-11-23(26)27-13-15/h2-8,11,16,18-19,26H,9-10,12-15,17H2,1H3,(H2,32,33);2-5,8-9,14-15,17-18,25H,6-7,10-13,16H2,1H3,(H2,32,33);4-10,13,16,18-19,26H,1-3,11-12,14-15,17H2,(H2,32,33);2-8,11-12,14-15,24H,9-10,13,16-17H2,1H3,(H2,32,33);3-11,13-14,21H,12,15H2,1-2H3,(H2,28,29)(H,30,32);3-9,11-12,18H,1,10,13H2,2H3,(H2,26,27)(H,28,29);2-4,7-11,13,17H,5-6,12H2,1H3,(H2,26,27)/b8-2+;5-2+;10-4+;8-2+;10-4+;8-4+;4-2+.
What are the key properties of (E)-5-[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(6-amino-3-pyridinyl)pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-prop-1-en-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-N,N-dimethylbenzamide?
(E)-5-[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(6-amino-3-pyridinyl)pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-prop-1-en-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-N,N-dimethylbenzamide has a molecular weight of 3481.05 g/mol, XLogP of 36.03, 47 rotatable bonds, 9 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]-1-(6-amino-3-pyridinyl)pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(3-fluoro-3-methylazetidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[3-methyl-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(5-prop-1-en-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;4-[2-[[[(E)-3-(6-amino-3-pyridinyl)prop-2-enoyl]amino]methyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 158426121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).