1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea

C25H32FN3O4S — CID 93172427

About 1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea

1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea (PubChem CID 93172427) has the molecular formula C25H32FN3O4S and a molecular weight of 489.61 g/mol. Its IUPAC name is 1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea.

Molecular Properties

• Compound Name: 1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea
• PubChem CID: 93172427
• Molecular Formula: C25H32FN3O4S
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.21
• IUPAC Name: 1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea
• SMILES: CCCNC(=O)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H]1CCCO1
• InChI: InChI=1S/C25H32FN3O4S/c1-2-11-27-25(31)28(15-20-4-3-13-32-20)16-24(30)29-12-9-23-21(10-14-34-23)22(29)17-33-19-7-5-18(26)6-8-19/h5-8,10,14,20,22H,2-4,9,11-13,15-17H2,1H3,(H,27,31)/t20-,22+/m1/s1
• InChIKey: DXYFDQAUKVOIBM-IRLDBZIGSA-N
• XLogP: 3.99
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea?

The IUPAC name of 1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea (CID 93172427) is 1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea.

What is the SMILES notation for 1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea?

The canonical SMILES for 1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea is CCCNC(=O)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C[C@H]1CCCO1.

What is the InChIKey of 1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea?

The InChIKey is DXYFDQAUKVOIBM-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H32FN3O4S/c1-2-11-27-25(31)28(15-20-4-3-13-32-20)16-24(30)29-12-9-23-21(10-14-34-23)22(29)17-33-19-7-5-18(26)6-8-19/h5-8,10,14,20,22H,2-4,9,11-13,15-17H2,1H3,(H,27,31)/t20-,22+/m1/s1.

What are the key properties of 1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea?

1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea has a molecular weight of 489.61 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4R)-4-[(4-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propylurea is sourced from PubChem (CID 93172427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).