(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide;(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)-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;(E)-N-[[7-chloro-5-(5-propan-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide

C100H91Cl4FN10O10S3 — CID 157497528

About (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide;(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)-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;(E)-N-[[7-chloro-5-(5-propan-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide;(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)-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;(E)-N-[[7-chloro-5-(5-propan-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 157497528) has the molecular formula C100H91Cl4FN10O10S3 and a molecular weight of 1849.90 g/mol. Its IUPAC name is (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide;(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)-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;(E)-N-[[7-chloro-5-(5-propan-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide;(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)-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;(E)-N-[[7-chloro-5-(5-propan-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 157497528
• Molecular Formula: C100H91Cl4FN10O10S3
• Molecular Weight: 1849.90 g/mol
• Exact Mass: 1846.48
• IUPAC Name: (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide;(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)-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;(E)-N-[[7-chloro-5-(5-propan-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide
• SMILES: C=C(C)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)s1.CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2cccnc2)O3)s1.CC(C)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2cccnc2)O3)s1.CC1(F)CN(C(=O)c2ccc(-c3cc(Cl)c4c(c3)CC(CCC(=O)/C=C/c3ccc(N)nc3)O4)cc2)C1
• InChI: InChI=1S/C29H27ClFN3O3.C24H22ClN3O2S.C24H23ClN2O2S.C23H19ClN2O3S/c1-29(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;1-14(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;1-15(2)21-6-7-22(30-21)17-10-18-11-19(29-24(18)20(25)12-17)14-27-23(28)8-5-16-4-3-9-26-13-16;1-14(27)20-5-6-21(30-20)16-9-17-10-18(29-23(17)19(24)11-16)13-26-22(28)7-4-15-3-2-8-25-12-15/h2-8,11-12,14-15,24H,9-10,13,16-17H2,1H3,(H2,32,33);3-9,11-12,18H,1,10,13H2,2H3,(H2,26,27)(H,28,29);3-10,12-13,15,19H,11,14H2,1-2H3,(H,27,28);2-9,11-12,18H,10,13H2,1H3,(H,26,28)/b8-2+;8-4+;8-5+;7-4+
• InChIKey: BXZXBSQJUHUCID-KITHBTSZSA-N
• XLogP: 21.27
• TPSA: 282.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1849.90
LogP ≤ 5	21.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide;(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)-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;(E)-N-[[7-chloro-5-(5-propan-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?

The IUPAC name of (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide;(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)-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;(E)-N-[[7-chloro-5-(5-propan-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide (CID 157497528) is (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide;(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)-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;(E)-N-[[7-chloro-5-(5-propan-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide.

What is the SMILES notation for (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide;(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)-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;(E)-N-[[7-chloro-5-(5-propan-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?

The canonical SMILES for (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide;(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)-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;(E)-N-[[7-chloro-5-(5-propan-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide is C=C(C)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(N)nc2)O3)s1.CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2cccnc2)O3)s1.CC(C)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2cccnc2)O3)s1.CC1(F)CN(C(=O)c2ccc(-c3cc(Cl)c4c(c3)CC(CCC(=O)/C=C/c3ccc(N)nc3)O4)cc2)C1.

What is the InChIKey of (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide;(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)-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;(E)-N-[[7-chloro-5-(5-propan-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?

The InChIKey is BXZXBSQJUHUCID-KITHBTSZSA-N. The full InChI is InChI=1S/C29H27ClFN3O3.C24H22ClN3O2S.C24H23ClN2O2S.C23H19ClN2O3S/c1-29(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;1-14(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;1-15(2)21-6-7-22(30-21)17-10-18-11-19(29-24(18)20(25)12-17)14-27-23(28)8-5-16-4-3-9-26-13-16;1-14(27)20-5-6-21(30-20)16-9-17-10-18(29-23(17)19(24)11-16)13-26-22(28)7-4-15-3-2-8-25-12-15/h2-8,11-12,14-15,24H,9-10,13,16-17H2,1H3,(H2,32,33);3-9,11-12,18H,1,10,13H2,2H3,(H2,26,27)(H,28,29);3-10,12-13,15,19H,11,14H2,1-2H3,(H,27,28);2-9,11-12,18H,10,13H2,1H3,(H,26,28)/b8-2+;8-4+;8-5+;7-4+.

What are the key properties of (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide;(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)-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;(E)-N-[[7-chloro-5-(5-propan-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide?

(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide;(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)-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;(E)-N-[[7-chloro-5-(5-propan-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 1849.90 g/mol, XLogP of 21.27, 25 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide;(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)-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;(E)-N-[[7-chloro-5-(5-propan-2-ylthiophen-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 157497528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).