1-(2-methoxyethyl)-3-(4-methylphenyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea

C27H31N3O4S — CID 46012635

About 1-(2-methoxyethyl)-3-(4-methylphenyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea

1-(2-methoxyethyl)-3-(4-methylphenyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (PubChem CID 46012635) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(4-methylphenyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(2-methoxyethyl)-3-(4-methylphenyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• PubChem CID: 46012635
• Molecular Formula: C27H31N3O4S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.20
• IUPAC Name: 1-(2-methoxyethyl)-3-(4-methylphenyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• SMILES: COCCN(CC(=O)N1CCc2sccc2C1COc1ccccc1)C(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C27H31N3O4S/c1-20-8-10-21(11-9-20)28-27(32)29(15-16-33-2)18-26(31)30-14-12-25-23(13-17-35-25)24(30)19-34-22-6-4-3-5-7-22/h3-11,13,17,24H,12,14-16,18-19H2,1-2H3,(H,28,32)
• InChIKey: JYVITUVGUFJOTK-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(2-methoxyethyl)-3-(4-methylphenyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (CID 46012635) is 1-(2-methoxyethyl)-3-(4-methylphenyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea.

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

The canonical SMILES for 1-(2-methoxyethyl)-3-(4-methylphenyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is COCCN(CC(=O)N1CCc2sccc2C1COc1ccccc1)C(=O)Nc1ccc(C)cc1.

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

The InChIKey is JYVITUVGUFJOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-20-8-10-21(11-9-20)28-27(32)29(15-16-33-2)18-26(31)30-14-12-25-23(13-17-35-25)24(30)19-34-22-6-4-3-5-7-22/h3-11,13,17,24H,12,14-16,18-19H2,1-2H3,(H,28,32).

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

1-(2-methoxyethyl)-3-(4-methylphenyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea has a molecular weight of 493.63 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyethyl)-3-(4-methylphenyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is sourced from PubChem (CID 46012635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).