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

C28H30N2O3S — CID 93171338

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

4-methyl-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide (PubChem CID 93171338) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is 4-methyl-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
• PubChem CID: 93171338
• Molecular Formula: C28H30N2O3S
• Molecular Weight: 474.63 g/mol
• Exact Mass: 474.20
• IUPAC Name: 4-methyl-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide
• SMILES: C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C(=O)c1ccc(C)cc1
• InChI: InChI=1S/C28H30N2O3S/c1-4-15-29(28(32)22-11-9-20(2)10-12-22)18-27(31)30-16-13-26-23(14-17-34-26)24(30)19-33-25-8-6-5-7-21(25)3/h4-12,14,17,24H,1,13,15-16,18-19H2,2-3H3/t24-/m0/s1
• InChIKey: SFIQOIVJBIYJFW-DEOSSOPVSA-N
• XLogP: 5.20
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.63
LogP ≤ 5	5.20
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 4-methyl-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide?

The IUPAC name of 4-methyl-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide (CID 93171338) is 4-methyl-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide.

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

The canonical SMILES for 4-methyl-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide is C=CCN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1C)C(=O)c1ccc(C)cc1.

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

The InChIKey is SFIQOIVJBIYJFW-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-4-15-29(28(32)22-11-9-20(2)10-12-22)18-27(31)30-16-13-26-23(14-17-34-26)24(30)19-33-25-8-6-5-7-21(25)3/h4-12,14,17,24H,1,13,15-16,18-19H2,2-3H3/t24-/m0/s1.

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

4-methyl-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide has a molecular weight of 474.63 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[2-[(4R)-4-[(2-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 93171338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).