2-[ethyl-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide

C22H28FN3O2S — CID 78828131

About 2-[ethyl-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide

2-[ethyl-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 78828131) has the molecular formula C22H28FN3O2S and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[ethyl-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[ethyl-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
• PubChem CID: 78828131
• Molecular Formula: C22H28FN3O2S
• Molecular Weight: 417.55 g/mol
• Exact Mass: 417.19
• IUPAC Name: 2-[ethyl-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide
• SMILES: CCC1c2ccsc2CCN1C(=O)CN(CC)CC(=O)NCc1ccc(F)cc1
• InChI: InChI=1S/C22H28FN3O2S/c1-3-19-18-10-12-29-20(18)9-11-26(19)22(28)15-25(4-2)14-21(27)24-13-16-5-7-17(23)8-6-16/h5-8,10,12,19H,3-4,9,11,13-15H2,1-2H3,(H,24,27)
• InChIKey: HQXHIGSQFYAXDW-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.55
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[ethyl-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide (CID 78828131) is 2-[ethyl-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide.

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

The canonical SMILES for 2-[ethyl-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide is CCC1c2ccsc2CCN1C(=O)CN(CC)CC(=O)NCc1ccc(F)cc1.

What is the InChIKey of 2-[ethyl-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide?

The InChIKey is HQXHIGSQFYAXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2S/c1-3-19-18-10-12-29-20(18)9-11-26(19)22(28)15-25(4-2)14-21(27)24-13-16-5-7-17(23)8-6-16/h5-8,10,12,19H,3-4,9,11,13-15H2,1-2H3,(H,24,27).

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

2-[ethyl-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 417.55 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[ethyl-[2-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]amino]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 78828131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).