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

C25H34FN3O3S — CID 93172176

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

1-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2R)-2-methylbutyl]-3-propylurea (PubChem CID 93172176) has the molecular formula C25H34FN3O3S and a molecular weight of 475.63 g/mol. Its IUPAC name is 1-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2R)-2-methylbutyl]-3-propylurea.

Molecular Properties

• Compound Name: 1-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2R)-2-methylbutyl]-3-propylurea
• PubChem CID: 93172176
• Molecular Formula: C25H34FN3O3S
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.23
• IUPAC Name: 1-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2R)-2-methylbutyl]-3-propylurea
• SMILES: CCCNC(=O)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1F)C[C@H](C)CC
• InChI: InChI=1S/C25H34FN3O3S/c1-4-12-27-25(31)28(15-18(3)5-2)16-24(30)29-13-10-23-19(11-14-33-23)21(29)17-32-22-9-7-6-8-20(22)26/h6-9,11,14,18,21H,4-5,10,12-13,15-17H2,1-3H3,(H,27,31)/t18-,21+/m1/s1
• InChIKey: GUIOBZJYXCNUMA-NQIIRXRSSA-N
• XLogP: 4.86
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2R)-2-methylbutyl]-3-propylurea (CID 93172176) is 1-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2R)-2-methylbutyl]-3-propylurea.

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

The canonical SMILES for 1-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2R)-2-methylbutyl]-3-propylurea is CCCNC(=O)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1F)C[C@H](C)CC.

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

The InChIKey is GUIOBZJYXCNUMA-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H34FN3O3S/c1-4-12-27-25(31)28(15-18(3)5-2)16-24(30)29-13-10-23-19(11-14-33-23)21(29)17-32-22-9-7-6-8-20(22)26/h6-9,11,14,18,21H,4-5,10,12-13,15-17H2,1-3H3,(H,27,31)/t18-,21+/m1/s1.

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

1-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2R)-2-methylbutyl]-3-propylurea has a molecular weight of 475.63 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4R)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-[(2R)-2-methylbutyl]-3-propylurea is sourced from PubChem (CID 93172176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).