3-methyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbutanamide

C25H32N2O3S — CID 46012404

About 3-methyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbutanamide

3-methyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbutanamide (PubChem CID 46012404) has the molecular formula C25H32N2O3S and a molecular weight of 440.61 g/mol. Its IUPAC name is 3-methyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbutanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbutanamide
• PubChem CID: 46012404
• Molecular Formula: C25H32N2O3S
• Molecular Weight: 440.61 g/mol
• Exact Mass: 440.21
• IUPAC Name: 3-methyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbutanamide
• SMILES: C=CCN(CC(=O)N1CCc2sccc2C1COc1ccccc1C)C(=O)CC(C)C
• InChI: InChI=1S/C25H32N2O3S/c1-5-12-26(24(28)15-18(2)3)16-25(29)27-13-10-23-20(11-14-31-23)21(27)17-30-22-9-7-6-8-19(22)4/h5-9,11,14,18,21H,1,10,12-13,15-17H2,2-4H3
• InChIKey: XENNSMTUKKNKGB-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.61
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbutanamide?

The IUPAC name of 3-methyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbutanamide (CID 46012404) is 3-methyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbutanamide.

What is the SMILES notation for 3-methyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbutanamide?

The canonical SMILES for 3-methyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbutanamide is C=CCN(CC(=O)N1CCc2sccc2C1COc1ccccc1C)C(=O)CC(C)C.

What is the InChIKey of 3-methyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbutanamide?

The InChIKey is XENNSMTUKKNKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3S/c1-5-12-26(24(28)15-18(2)3)16-25(29)27-13-10-23-20(11-14-31-23)21(27)17-30-22-9-7-6-8-19(22)4/h5-9,11,14,18,21H,1,10,12-13,15-17H2,2-4H3.

What are the key properties of 3-methyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbutanamide?

3-methyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbutanamide has a molecular weight of 440.61 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[2-[4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbutanamide is sourced from PubChem (CID 46012404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).