N-[[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide

C23H20ClN3O3S — CID 123177732

About N-[[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide

N-[[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide (PubChem CID 123177732) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is N-[[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide
• PubChem CID: 123177732
• Molecular Formula: C23H20ClN3O3S
• Molecular Weight: 453.95 g/mol
• Exact Mass: 453.09
• IUPAC Name: N-[[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide
• SMILES: CC(=O)c1ccc(-c2ccc(Cl)c3c2CC(CNC(=O)C=Cc2ccc(N)nc2)O3)s1
• InChI: InChI=1S/C23H20ClN3O3S/c1-13(28)19-6-7-20(31-19)16-4-5-18(24)23-17(16)10-15(30-23)12-27-22(29)9-3-14-2-8-21(25)26-11-14/h2-9,11,15H,10,12H2,1H3,(H2,25,26)(H,27,29)
• InChIKey: DXEOADTVHOCIOY-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.95
LogP ≤ 5	4.38
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 N-[[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide?

The IUPAC name of 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) is N-[[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide.

What is the SMILES notation for N-[[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide?

The canonical SMILES for N-[[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide is CC(=O)c1ccc(-c2ccc(Cl)c3c2CC(CNC(=O)C=Cc2ccc(N)nc2)O3)s1.

What is the InChIKey of N-[[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide?

The InChIKey is DXEOADTVHOCIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-13(28)19-6-7-20(31-19)16-4-5-18(24)23-17(16)10-15(30-23)12-27-22(29)9-3-14-2-8-21(25)26-11-14/h2-9,11,15H,10,12H2,1H3,(H2,25,26)(H,27,29).

What are the key properties of N-[[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide?

N-[[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide has a molecular weight of 453.95 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(6-amino-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 123177732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).