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

C27H30FN3O4S — CID 93172112

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

1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea (PubChem CID 93172112) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is 1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
• PubChem CID: 93172112
• Molecular Formula: C27H30FN3O4S
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.19
• IUPAC Name: 1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea
• SMILES: COCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)C(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C27H30FN3O4S/c1-19-7-9-20(10-8-19)29-27(33)30(14-15-34-2)17-26(32)31-13-11-25-21(12-16-36-25)23(31)18-35-24-6-4-3-5-22(24)28/h3-10,12,16,23H,11,13-15,17-18H2,1-2H3,(H,29,33)/t23-/m1/s1
• InChIKey: XCFYMZDIGYJQSV-HSZRJFAPSA-N
• XLogP: 4.88
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea (CID 93172112) is 1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea.

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

The canonical SMILES for 1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea is COCCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)C(=O)Nc1ccc(C)cc1.

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

The InChIKey is XCFYMZDIGYJQSV-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-19-7-9-20(10-8-19)29-27(33)30(14-15-34-2)17-26(32)31-13-11-25-21(12-16-36-25)23(31)18-35-24-6-4-3-5-22(24)28/h3-10,12,16,23H,11,13-15,17-18H2,1-2H3,(H,29,33)/t23-/m1/s1.

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

1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea has a molecular weight of 511.62 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-(4-methylphenyl)urea is sourced from PubChem (CID 93172112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).