(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[6-[[5-[(E)-3-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methylamino]-3-oxoprop-1-enyl]-6-chloro-2-pyridinyl]methyl]-3-pyridinyl]prop-2-enamide

C47H37Cl3N4O6S2 — CID 144636655

About (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[6-[[5-[(E)-3-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methylamino]-3-oxoprop-1-enyl]-6-chloro-2-pyridinyl]methyl]-3-pyridinyl]prop-2-enamide

(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[6-[[5-[(E)-3-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methylamino]-3-oxoprop-1-enyl]-6-chloro-2-pyridinyl]methyl]-3-pyridinyl]prop-2-enamide (PubChem CID 144636655) has the molecular formula C47H37Cl3N4O6S2 and a molecular weight of 924.33 g/mol. Its IUPAC name is (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[6-[[5-[(E)-3-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methylamino]-3-oxoprop-1-enyl]-6-chloro-2-pyridinyl]methyl]-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[6-[[5-[(E)-3-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methylamino]-3-oxoprop-1-enyl]-6-chloro-2-pyridinyl]methyl]-3-pyridinyl]prop-2-enamide
• PubChem CID: 144636655
• Molecular Formula: C47H37Cl3N4O6S2
• Molecular Weight: 924.33 g/mol
• Exact Mass: 922.12
• IUPAC Name: (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[6-[[5-[(E)-3-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methylamino]-3-oxoprop-1-enyl]-6-chloro-2-pyridinyl]methyl]-3-pyridinyl]prop-2-enamide
• SMILES: CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(Cc4ccc(/C=C/C(=O)NCC5Cc6cc(-c7ccc(C(C)=O)s7)cc(Cl)c6O5)c(Cl)n4)nc2)O3)s1
• InChI: InChI=1S/C47H37Cl3N4O6S2/c1-25(55)39-9-11-41(61-39)29-15-31-17-35(59-45(31)37(48)19-29)23-52-43(57)13-4-27-3-7-33(51-22-27)21-34-8-5-28(47(50)54-34)6-14-44(58)53-24-36-18-32-16-30(20-38(49)46(32)60-36)42-12-10-40(62-42)26(2)56/h3-16,19-20,22,35-36H,17-18,21,23-24H2,1-2H3,(H,52,57)(H,53,58)/b13-4+,14-6+
• InChIKey: WPUJWOTXYMEWHI-QLURDZOJSA-N
• XLogP: 10.16
• TPSA: 136.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.33
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[6-[[5-[(E)-3-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methylamino]-3-oxoprop-1-enyl]-6-chloro-2-pyridinyl]methyl]-3-pyridinyl]prop-2-enamide?

The IUPAC name of (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[6-[[5-[(E)-3-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methylamino]-3-oxoprop-1-enyl]-6-chloro-2-pyridinyl]methyl]-3-pyridinyl]prop-2-enamide (CID 144636655) is (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[6-[[5-[(E)-3-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methylamino]-3-oxoprop-1-enyl]-6-chloro-2-pyridinyl]methyl]-3-pyridinyl]prop-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-[6-[[5-[(E)-3-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methylamino]-3-oxoprop-1-enyl]-6-chloro-2-pyridinyl]methyl]-3-pyridinyl]prop-2-enamide?

The canonical SMILES for (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[6-[[5-[(E)-3-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methylamino]-3-oxoprop-1-enyl]-6-chloro-2-pyridinyl]methyl]-3-pyridinyl]prop-2-enamide is CC(=O)c1ccc(-c2cc(Cl)c3c(c2)CC(CNC(=O)/C=C/c2ccc(Cc4ccc(/C=C/C(=O)NCC5Cc6cc(-c7ccc(C(C)=O)s7)cc(Cl)c6O5)c(Cl)n4)nc2)O3)s1.

What is the InChIKey of (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[6-[[5-[(E)-3-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methylamino]-3-oxoprop-1-enyl]-6-chloro-2-pyridinyl]methyl]-3-pyridinyl]prop-2-enamide?

The InChIKey is WPUJWOTXYMEWHI-QLURDZOJSA-N. The full InChI is InChI=1S/C47H37Cl3N4O6S2/c1-25(55)39-9-11-41(61-39)29-15-31-17-35(59-45(31)37(48)19-29)23-52-43(57)13-4-27-3-7-33(51-22-27)21-34-8-5-28(47(50)54-34)6-14-44(58)53-24-36-18-32-16-30(20-38(49)46(32)60-36)42-12-10-40(62-42)26(2)56/h3-16,19-20,22,35-36H,17-18,21,23-24H2,1-2H3,(H,52,57)(H,53,58)/b13-4+,14-6+.

What are the key properties of (E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[6-[[5-[(E)-3-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methylamino]-3-oxoprop-1-enyl]-6-chloro-2-pyridinyl]methyl]-3-pyridinyl]prop-2-enamide?

(E)-N-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[6-[[5-[(E)-3-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methylamino]-3-oxoprop-1-enyl]-6-chloro-2-pyridinyl]methyl]-3-pyridinyl]prop-2-enamide has a molecular weight of 924.33 g/mol, XLogP of 10.16, 14 rotatable bonds, 2 hydrogen bond donors, and 10 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-[6-[[5-[(E)-3-[[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methylamino]-3-oxoprop-1-enyl]-6-chloro-2-pyridinyl]methyl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 144636655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).