3-(1-adamantyl)-1-butan-2-yl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea

C30H39N3O2S — CID 3578760

About 3-(1-adamantyl)-1-butan-2-yl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea

3-(1-adamantyl)-1-butan-2-yl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea (PubChem CID 3578760) has the molecular formula C30H39N3O2S and a molecular weight of 505.73 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-butan-2-yl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea.

Molecular Properties

• Compound Name: 3-(1-adamantyl)-1-butan-2-yl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea
• PubChem CID: 3578760
• Molecular Formula: C30H39N3O2S
• Molecular Weight: 505.73 g/mol
• Exact Mass: 505.28
• IUPAC Name: 3-(1-adamantyl)-1-butan-2-yl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea
• SMILES: CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C30H39N3O2S/c1-3-20(2)33(29(35)31-30-16-21-13-22(17-30)15-23(14-21)18-30)19-27(34)32-11-9-26-25(10-12-36-26)28(32)24-7-5-4-6-8-24/h4-8,10,12,20-23,28H,3,9,11,13-19H2,1-2H3,(H,31,35)
• InChIKey: GPYODAOYPYRVET-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.73
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-(1-adamantyl)-1-butan-2-yl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea (CID 3578760) is 3-(1-adamantyl)-1-butan-2-yl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea.

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

The canonical SMILES for 3-(1-adamantyl)-1-butan-2-yl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea is CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)NC12CC3CC(CC(C3)C1)C2.

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

The InChIKey is GPYODAOYPYRVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O2S/c1-3-20(2)33(29(35)31-30-16-21-13-22(17-30)15-23(14-21)18-30)19-27(34)32-11-9-26-25(10-12-36-26)28(32)24-7-5-4-6-8-24/h4-8,10,12,20-23,28H,3,9,11,13-19H2,1-2H3,(H,31,35).

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

3-(1-adamantyl)-1-butan-2-yl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea has a molecular weight of 505.73 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-adamantyl)-1-butan-2-yl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea is sourced from PubChem (CID 3578760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).