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

C28H31ClFN3O3S — CID 46012773

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

3-(3-chlorophenyl)-1-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylbutyl)urea (PubChem CID 46012773) has the molecular formula C28H31ClFN3O3S and a molecular weight of 544.09 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylbutyl)urea.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylbutyl)urea
• PubChem CID: 46012773
• Molecular Formula: C28H31ClFN3O3S
• Molecular Weight: 544.09 g/mol
• Exact Mass: 543.18
• IUPAC Name: 3-(3-chlorophenyl)-1-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylbutyl)urea
• SMILES: CCC(C)CN(CC(=O)N1CCc2sccc2C1COc1ccccc1F)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C28H31ClFN3O3S/c1-3-19(2)16-32(28(35)31-21-8-6-7-20(29)15-21)17-27(34)33-13-11-26-22(12-14-37-26)24(33)18-36-25-10-5-4-9-23(25)30/h4-10,12,14-15,19,24H,3,11,13,16-18H2,1-2H3,(H,31,35)
• InChIKey: UUXVJFSNPLYORE-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.09
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(3-chlorophenyl)-1-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylbutyl)urea (CID 46012773) is 3-(3-chlorophenyl)-1-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylbutyl)urea.

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

The canonical SMILES for 3-(3-chlorophenyl)-1-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylbutyl)urea is CCC(C)CN(CC(=O)N1CCc2sccc2C1COc1ccccc1F)C(=O)Nc1cccc(Cl)c1.

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

The InChIKey is UUXVJFSNPLYORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN3O3S/c1-3-19(2)16-32(28(35)31-21-8-6-7-20(29)15-21)17-27(34)33-13-11-26-22(12-14-37-26)24(33)18-36-25-10-5-4-9-23(25)30/h4-10,12,14-15,19,24H,3,11,13,16-18H2,1-2H3,(H,31,35).

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

3-(3-chlorophenyl)-1-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylbutyl)urea has a molecular weight of 544.09 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[2-[4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methylbutyl)urea is sourced from PubChem (CID 46012773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).