(E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(2,4-dimethylfuran-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[4-chloro-7-[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-(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-[6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one

C190H184Cl6N24O24S — CID 159742833

IUPAC(E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(2,4-dimethylfuran-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[4-chloro-7-[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-(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-[6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one
SMILESC=C(c1cccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)c1)N1CCOCC1.CC(=O)c1ccc(-c2cccc3c2OC(CNC(=O)/C=C/c2ccc(N)nc2)C3)s1.Cc1coc(C)c1-c1cc(Cl)c2c(c1)CC(CNC(=O)/C=C/c1ccc(N)nc1)O2.Nc1ccc(/C=C/C(=O)CCC2Cc3c(Cl)ccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3O2)cn1.Nc1ccc(/C=C/C(=O)CCC2Cc3cc(-c4ccc(C(=O)N5CCNCC5)cc4)cc(Cl)c3O2)cn1.Nc1ccc(/C=C/C(=O)CCC2Cc3cc(-c4ccc(C(=O)N5CCOCC5)cc4)cc(Cl)c3O2)cn1.Nc1ccc(/C=C/C(=O)CCC2Cc3cc(-c4ccc(C(=O)N5CCOCC5)nc4)cc(Cl)c3O2)cn1
InChIInChI=1S/2C29H29ClN4O3.2C29H28ClN3O4.C28H27ClN4O4.C23H22ClN3O3.C23H21N3O3S/c30-26-17-22(20-3-5-21(6-4-20)29(36)34-13-11-32-12-14-34)15-23-16-25(37-28(23)26)9-8-24(35)7-1-19-2-10-27(31)33-18-19;1-19(34-9-11-36-12-10-34)21-3-2-4-22(13-21)23-14-24-15-25(37-29(24)26(30)16-23)18-33-28(35)8-6-20-5-7-27(31)32-17-20;30-26-11-10-24(20-3-5-21(6-4-20)29(35)33-13-15-36-16-14-33)28-25(26)17-23(37-28)9-8-22(34)7-1-19-2-12-27(31)32-18-19;30-26-17-22(20-3-5-21(6-4-20)29(35)33-11-13-36-14-12-33)15-23-16-25(37-28(23)26)9-8-24(34)7-1-19-2-10-27(31)32-18-19;29-24-15-20(19-3-7-25(31-17-19)28(35)33-9-11-36-12-10-33)13-21-14-23(37-27(21)24)6-5-22(34)4-1-18-2-8-26(30)32-16-18;1-13-12-29-14(2)22(13)16-7-17-8-18(30-23(17)19(24)9-16)11-27-21(28)6-4-15-3-5-20(25)26-10-15;1-14(27)19-7-8-20(30-19)18-4-2-3-16-11-17(29-23(16)18)13-26-22(28)10-6-15-5-9-21(24)25-12-15/h1-7,10,15,17-18,25,32H,8-9,11-14,16H2,(H2,31,33);2-8,13-14,16-17,25H,1,9-12,15,18H2,(H2,31,32)(H,33,35);1-7,10-12,18,23H,8-9,13-17H2,(H2,31,32);1-7,10,15,17-18,25H,8-9,11-14,16H2,(H2,31,32);1-4,7-8,13,15-17,23H,5-6,9-12,14H2,(H2,30,32);3-7,9-10,12,18H,8,11H2,1-2H3,(H2,25,26)(H,27,28);2-10,12,17H,11,13H2,1H3,(H2,24,25)(H,26,28)/b7-1+;8-6+;2*7-1+;4-1+;6-4+;10-6+
InChIKeyNCRDBAYQPQWULO-NXPDYPNCSA-N
MW3432.49 g/mol
LogP30.73
Rot. Bonds46

About (E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(2,4-dimethylfuran-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[4-chloro-7-[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-(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-[6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one

(E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(2,4-dimethylfuran-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[4-chloro-7-[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-(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-[6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one (PubChem CID 159742833) has the molecular formula C190H184Cl6N24O24S and a molecular weight of 3432.49 g/mol. Its IUPAC name is (E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(2,4-dimethylfuran-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[4-chloro-7-[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-(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-[6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(2,4-dimethylfuran-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[4-chloro-7-[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-(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-[6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one
PubChem CID159742833
Molecular FormulaC190H184Cl6N24O24S
Molecular Weight3432.49 g/mol
Exact Mass3427.18
IUPAC Name(E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(2,4-dimethylfuran-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[4-chloro-7-[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-(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-[6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one
SMILESC=C(c1cccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)c1)N1CCOCC1.CC(=O)c1ccc(-c2cccc3c2OC(CNC(=O)/C=C/c2ccc(N)nc2)C3)s1.Cc1coc(C)c1-c1cc(Cl)c2c(c1)CC(CNC(=O)/C=C/c1ccc(N)nc1)O2.Nc1ccc(/C=C/C(=O)CCC2Cc3c(Cl)ccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3O2)cn1.Nc1ccc(/C=C/C(=O)CCC2Cc3cc(-c4ccc(C(=O)N5CCNCC5)cc4)cc(Cl)c3O2)cn1.Nc1ccc(/C=C/C(=O)CCC2Cc3cc(-c4ccc(C(=O)N5CCOCC5)cc4)cc(Cl)c3O2)cn1.Nc1ccc(/C=C/C(=O)CCC2Cc3cc(-c4ccc(C(=O)N5CCOCC5)nc4)cc(Cl)c3O2)cn1
InChIInChI=1S/2C29H29ClN4O3.2C29H28ClN3O4.C28H27ClN4O4.C23H22ClN3O3.C23H21N3O3S/c30-26-17-22(20-3-5-21(6-4-20)29(36)34-13-11-32-12-14-34)15-23-16-25(37-28(23)26)9-8-24(35)7-1-19-2-10-27(31)33-18-19;1-19(34-9-11-36-12-10-34)21-3-2-4-22(13-21)23-14-24-15-25(37-29(24)26(30)16-23)18-33-28(35)8-6-20-5-7-27(31)32-17-20;30-26-11-10-24(20-3-5-21(6-4-20)29(35)33-13-15-36-16-14-33)28-25(26)17-23(37-28)9-8-22(34)7-1-19-2-12-27(31)32-18-19;30-26-17-22(20-3-5-21(6-4-20)29(35)33-11-13-36-14-12-33)15-23-16-25(37-28(23)26)9-8-24(34)7-1-19-2-10-27(31)32-18-19;29-24-15-20(19-3-7-25(31-17-19)28(35)33-9-11-36-12-10-33)13-21-14-23(37-27(21)24)6-5-22(34)4-1-18-2-8-26(30)32-16-18;1-13-12-29-14(2)22(13)16-7-17-8-18(30-23(17)19(24)9-16)11-27-21(28)6-4-15-3-5-20(25)26-10-15;1-14(27)19-7-8-20(30-19)18-4-2-3-16-11-17(29-23(16)18)13-26-22(28)10-6-15-5-9-21(24)25-12-15/h1-7,10,15,17-18,25,32H,8-9,11-14,16H2,(H2,31,33);2-8,13-14,16-17,25H,1,9-12,15,18H2,(H2,31,32)(H,33,35);1-7,10-12,18,23H,8-9,13-17H2,(H2,31,32);1-7,10,15,17-18,25H,8-9,11-14,16H2,(H2,31,32);1-4,7-8,13,15-17,23H,5-6,9-12,14H2,(H2,30,32);3-7,9-10,12,18H,8,11H2,1-2H3,(H2,25,26)(H,27,28);2-10,12,17H,11,13H2,1H3,(H2,24,25)(H,26,28)/b7-1+;8-6+;2*7-1+;4-1+;6-4+;10-6+
InChIKeyNCRDBAYQPQWULO-NXPDYPNCSA-N
XLogP30.73
TPSA669.09 Ų
H-Bond Donors11
H-Bond Acceptors42
Rotatable Bonds46
Heavy Atoms245
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003432.49
LogP ≤ 530.73
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze (E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(2,4-dimethylfuran-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[4-chloro-7-[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-(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-[6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 134401624
(E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide
CID 90196164
(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide
CID 90190831
(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 90196095
(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one
CID 148829458
(E)-1-(6-amino-3-pyridinyl)-5-[7-hydroxy-5-[4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one
CID 148521020
N-[[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide
CID 123177732
(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[5-fluoro-6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 90190295
3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[2,3-difluoro-4-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123709484
(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[6-(methylamino)-3-pyridinyl]prop-2-enamide
CID 90195990
3-(6-amino-3-pyridinyl)-N-[[7-chloro-4-[5-(morpholine-4-carbonyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123650886
(E)-3-(6-amino-3-pyridinyl)-N-[(5-bromo-7-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[4-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;methane;[4-(piperidine-1-carbonyl)phenyl]boronic acid
CID 159513419

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(2,4-dimethylfuran-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[4-chloro-7-[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-(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-[6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one?
The IUPAC name of (E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(2,4-dimethylfuran-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[4-chloro-7-[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-(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-[6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one (CID 159742833) is (E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(2,4-dimethylfuran-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[4-chloro-7-[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-(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-[6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one.
What is the SMILES notation for (E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(2,4-dimethylfuran-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[4-chloro-7-[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-(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-[6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one?
The canonical SMILES for (E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(2,4-dimethylfuran-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[4-chloro-7-[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-(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-[6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one is C=C(c1cccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)c1)N1CCOCC1.CC(=O)c1ccc(-c2cccc3c2OC(CNC(=O)/C=C/c2ccc(N)nc2)C3)s1.Cc1coc(C)c1-c1cc(Cl)c2c(c1)CC(CNC(=O)/C=C/c1ccc(N)nc1)O2.Nc1ccc(/C=C/C(=O)CCC2Cc3c(Cl)ccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3O2)cn1.Nc1ccc(/C=C/C(=O)CCC2Cc3cc(-c4ccc(C(=O)N5CCNCC5)cc4)cc(Cl)c3O2)cn1.Nc1ccc(/C=C/C(=O)CCC2Cc3cc(-c4ccc(C(=O)N5CCOCC5)cc4)cc(Cl)c3O2)cn1.Nc1ccc(/C=C/C(=O)CCC2Cc3cc(-c4ccc(C(=O)N5CCOCC5)nc4)cc(Cl)c3O2)cn1.
What is the InChIKey of (E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(2,4-dimethylfuran-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[4-chloro-7-[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-(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-[6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one?
The InChIKey is NCRDBAYQPQWULO-NXPDYPNCSA-N. The full InChI is InChI=1S/2C29H29ClN4O3.2C29H28ClN3O4.C28H27ClN4O4.C23H22ClN3O3.C23H21N3O3S/c30-26-17-22(20-3-5-21(6-4-20)29(36)34-13-11-32-12-14-34)15-23-16-25(37-28(23)26)9-8-24(35)7-1-19-2-10-27(31)33-18-19;1-19(34-9-11-36-12-10-34)21-3-2-4-22(13-21)23-14-24-15-25(37-29(24)26(30)16-23)18-33-28(35)8-6-20-5-7-27(31)32-17-20;30-26-11-10-24(20-3-5-21(6-4-20)29(35)33-13-15-36-16-14-33)28-25(26)17-23(37-28)9-8-22(34)7-1-19-2-12-27(31)32-18-19;30-26-17-22(20-3-5-21(6-4-20)29(35)33-11-13-36-14-12-33)15-23-16-25(37-28(23)26)9-8-24(34)7-1-19-2-10-27(31)32-18-19;29-24-15-20(19-3-7-25(31-17-19)28(35)33-9-11-36-12-10-33)13-21-14-23(37-27(21)24)6-5-22(34)4-1-18-2-8-26(30)32-16-18;1-13-12-29-14(2)22(13)16-7-17-8-18(30-23(17)19(24)9-16)11-27-21(28)6-4-15-3-5-20(25)26-10-15;1-14(27)19-7-8-20(30-19)18-4-2-3-16-11-17(29-23(16)18)13-26-22(28)10-6-15-5-9-21(24)25-12-15/h1-7,10,15,17-18,25,32H,8-9,11-14,16H2,(H2,31,33);2-8,13-14,16-17,25H,1,9-12,15,18H2,(H2,31,32)(H,33,35);1-7,10-12,18,23H,8-9,13-17H2,(H2,31,32);1-7,10,15,17-18,25H,8-9,11-14,16H2,(H2,31,32);1-4,7-8,13,15-17,23H,5-6,9-12,14H2,(H2,30,32);3-7,9-10,12,18H,8,11H2,1-2H3,(H2,25,26)(H,27,28);2-10,12,17H,11,13H2,1H3,(H2,24,25)(H,26,28)/b7-1+;8-6+;2*7-1+;4-1+;6-4+;10-6+.
What are the key properties of (E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(2,4-dimethylfuran-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[4-chloro-7-[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-(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-[6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one?
(E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(2,4-dimethylfuran-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[4-chloro-7-[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-(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-[6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one has a molecular weight of 3432.49 g/mol, XLogP of 30.73, 46 rotatable bonds, 11 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[7-(5-acetylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-(2,4-dimethylfuran-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[4-chloro-7-[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-(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-[6-(morpholine-4-carbonyl)-3-pyridinyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one;(E)-3-(6-amino-3-pyridinyl)-N-[[7-chloro-5-[3-(1-morpholin-4-ylethenyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]methyl]prop-2-enamide;(E)-1-(6-amino-3-pyridinyl)-5-[7-chloro-5-[4-(piperazine-1-carbonyl)phenyl]-2,3-dihydro-1-benzofuran-2-yl]pent-1-en-3-one is sourced from PubChem (CID 159742833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).