(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

C24H22ClN3O3S — CID 90195990

About (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

(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 (PubChem CID 90195990) has the molecular formula C24H22ClN3O3S and a molecular weight of 467.98 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-(methylamino)-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-(methylamino)-3-pyridinyl]prop-2-enamide
• PubChem CID: 90195990
• Molecular Formula: C24H22ClN3O3S
• Molecular Weight: 467.98 g/mol
• Exact Mass: 467.11
• IUPAC Name: (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
• SMILES: CNc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4ccc(C(C)=O)s4)cc(Cl)c3O2)cn1
• InChI: InChI=1S/C24H22ClN3O3S/c1-14(29)20-5-6-21(32-20)16-9-17-10-18(31-24(17)19(25)11-16)13-28-23(30)8-4-15-3-7-22(26-2)27-12-15/h3-9,11-12,18H,10,13H2,1-2H3,(H,26,27)(H,28,30)/b8-4+
• InChIKey: GYTOOZLRHNEDOV-XBXARRHUSA-N
• XLogP: 4.84
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.98
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[6-(methylamino)-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-(methylamino)-3-pyridinyl]prop-2-enamide (CID 90195990) is (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.

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-(methylamino)-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-(methylamino)-3-pyridinyl]prop-2-enamide is CNc1ccc(/C=C/C(=O)NCC2Cc3cc(-c4ccc(C(C)=O)s4)cc(Cl)c3O2)cn1.

What is the InChIKey of (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?

The InChIKey is GYTOOZLRHNEDOV-XBXARRHUSA-N. The full InChI is InChI=1S/C24H22ClN3O3S/c1-14(29)20-5-6-21(32-20)16-9-17-10-18(31-24(17)19(25)11-16)13-28-23(30)8-4-15-3-7-22(26-2)27-12-15/h3-9,11-12,18H,10,13H2,1-2H3,(H,26,27)(H,28,30)/b8-4+.

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

(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 has a molecular weight of 467.98 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(methylamino)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 90195990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).