[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxymethyl 2,2-dimethylpropanoate

C24H28FNO4S — CID 19919514

About [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxymethyl 2,2-dimethylpropanoate

[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 19919514) has the molecular formula C24H28FNO4S and a molecular weight of 445.56 g/mol. Its IUPAC name is [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 19919514
• Molecular Formula: C24H28FNO4S
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.17
• IUPAC Name: [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCOc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2
• InChI: InChI=1S/C24H28FNO4S/c1-24(2,3)23(28)30-14-29-20-12-16-13-26(11-10-19(16)31-20)21(22(27)15-8-9-15)17-6-4-5-7-18(17)25/h4-7,12,15,21H,8-11,13-14H2,1-3H3
• InChIKey: DMILBJLREOVZSA-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxymethyl 2,2-dimethylpropanoate (CID 19919514) is [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2.

What is the InChIKey of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is DMILBJLREOVZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO4S/c1-24(2,3)23(28)30-14-29-20-12-16-13-26(11-10-19(16)31-20)21(22(27)15-8-9-15)17-6-4-5-7-18(17)25/h4-7,12,15,21H,8-11,13-14H2,1-3H3.

What are the key properties of [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxymethyl 2,2-dimethylpropanoate?

[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 445.56 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 19919514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).