N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxy-N-prop-2-enylacetamide

C24H30N2O4S — CID 93168680

About N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxy-N-prop-2-enylacetamide

N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxy-N-prop-2-enylacetamide (PubChem CID 93168680) has the molecular formula C24H30N2O4S and a molecular weight of 442.58 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxy-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxy-N-prop-2-enylacetamide
• PubChem CID: 93168680
• Molecular Formula: C24H30N2O4S
• Molecular Weight: 442.58 g/mol
• Exact Mass: 442.19
• IUPAC Name: N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxy-N-prop-2-enylacetamide
• SMILES: C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)COC
• InChI: InChI=1S/C24H30N2O4S/c1-5-10-25(24(28)16-29-4)14-23(27)26-11-8-22-19(9-12-31-22)20(26)15-30-21-7-6-17(2)13-18(21)3/h5-7,9,12-13,20H,1,8,10-11,14-16H2,2-4H3/t20-/m1/s1
• InChIKey: JTBIXCXIBUTVSV-HXUWFJFHSA-N
• XLogP: 3.53
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.58
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxy-N-prop-2-enylacetamide (CID 93168680) is N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxy-N-prop-2-enylacetamide.

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

The canonical SMILES for N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxy-N-prop-2-enylacetamide is C=CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C)cc1C)C(=O)COC.

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

The InChIKey is JTBIXCXIBUTVSV-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H30N2O4S/c1-5-10-25(24(28)16-29-4)14-23(27)26-11-8-22-19(9-12-31-22)20(26)15-30-21-7-6-17(2)13-18(21)3/h5-7,9,12-13,20H,1,8,10-11,14-16H2,2-4H3/t20-/m1/s1.

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

N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxy-N-prop-2-enylacetamide has a molecular weight of 442.58 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4S)-4-[(2,4-dimethylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methoxy-N-prop-2-enylacetamide is sourced from PubChem (CID 93168680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).