(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]prop-2-enamide

C25H25N3O4S — CID 55925197

About (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]prop-2-enamide

(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]prop-2-enamide (PubChem CID 55925197) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]prop-2-enamide
• PubChem CID: 55925197
• Molecular Formula: C25H25N3O4S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.16
• IUPAC Name: (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)Nc2ccccc2N2CCc3sccc3C2)ccc1OCC(N)=O
• InChI: InChI=1S/C25H25N3O4S/c1-31-22-14-17(6-8-21(22)32-16-24(26)29)7-9-25(30)27-19-4-2-3-5-20(19)28-12-10-23-18(15-28)11-13-33-23/h2-9,11,13-14H,10,12,15-16H2,1H3,(H2,26,29)(H,27,30)/b9-7+
• InChIKey: ZEYDFEJNNCYDMF-VQHVLOKHSA-N
• XLogP: 3.84
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	3.84
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)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]prop-2-enamide (CID 55925197) is (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccccc2N2CCc3sccc3C2)ccc1OCC(N)=O.

What is the InChIKey of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]prop-2-enamide?

The InChIKey is ZEYDFEJNNCYDMF-VQHVLOKHSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-31-22-14-17(6-8-21(22)32-16-24(26)29)7-9-25(30)27-19-4-2-3-5-20(19)28-12-10-23-18(15-28)11-13-33-23/h2-9,11,13-14H,10,12,15-16H2,1H3,(H2,26,29)(H,27,30)/b9-7+.

What are the key properties of (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]prop-2-enamide?

(E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]prop-2-enamide has a molecular weight of 463.56 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55925197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).