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

C28H33N3O3S — CID 46012631

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

3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (PubChem CID 46012631) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea.

Molecular Properties

• Compound Name: 3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• PubChem CID: 46012631
• Molecular Formula: C28H33N3O3S
• Molecular Weight: 491.66 g/mol
• Exact Mass: 491.22
• IUPAC Name: 3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
• SMILES: Cc1ccc(NC(=O)N(CC(=O)N2CCc3sccc3C2COc2ccccc2)CC(C)C)cc1
• InChI: InChI=1S/C28H33N3O3S/c1-20(2)17-30(28(33)29-22-11-9-21(3)10-12-22)18-27(32)31-15-13-26-24(14-16-35-26)25(31)19-34-23-7-5-4-6-8-23/h4-12,14,16,20,25H,13,15,17-19H2,1-3H3,(H,29,33)
• InChIKey: VXFAQXCXRHMEGJ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.66
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea (CID 46012631) is 3-(4-methylphenyl)-1-(2-methylpropyl)-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 3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea?

The canonical SMILES for 3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is Cc1ccc(NC(=O)N(CC(=O)N2CCc3sccc3C2COc2ccccc2)CC(C)C)cc1.

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

The InChIKey is VXFAQXCXRHMEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-20(2)17-30(28(33)29-22-11-9-21(3)10-12-22)18-27(32)31-15-13-26-24(14-16-35-26)25(31)19-34-23-7-5-4-6-8-23/h4-12,14,16,20,25H,13,15,17-19H2,1-3H3,(H,29,33).

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

3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea has a molecular weight of 491.66 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylphenyl)-1-(2-methylpropyl)-1-[2-oxo-2-[4-(phenoxymethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea is sourced from PubChem (CID 46012631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).