3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide

C24H25N3O3S — CID 103599372

About 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide

3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide (PubChem CID 103599372) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide
• PubChem CID: 103599372
• Molecular Formula: C24H25N3O3S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.16
• IUPAC Name: 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide
• SMILES: CCOc1cc2c(cc1C=CC(=O)NC(C)c1nc(-c3ccncc3)cs1)OC(C)C2
• InChI: InChI=1S/C24H25N3O3S/c1-4-29-21-13-19-11-15(2)30-22(19)12-18(21)5-6-23(28)26-16(3)24-27-20(14-31-24)17-7-9-25-10-8-17/h5-10,12-16H,4,11H2,1-3H3,(H,26,28)
• InChIKey: FAOSKPNIFNUJSG-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
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 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide?

The IUPAC name of 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide (CID 103599372) is 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide.

What is the SMILES notation for 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide?

The canonical SMILES for 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide is CCOc1cc2c(cc1C=CC(=O)NC(C)c1nc(-c3ccncc3)cs1)OC(C)C2.

What is the InChIKey of 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide?

The InChIKey is FAOSKPNIFNUJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-4-29-21-13-19-11-15(2)30-22(19)12-18(21)5-6-23(28)26-16(3)24-27-20(14-31-24)17-7-9-25-10-8-17/h5-10,12-16H,4,11H2,1-3H3,(H,26,28).

What are the key properties of 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide?

3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide has a molecular weight of 435.55 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 103599372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).