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

C27H38N4OS — CID 46275388

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

1-(1-adamantyl)-3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propyl]urea (PubChem CID 46275388) has the molecular formula C27H38N4OS and a molecular weight of 466.70 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propyl]urea.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propyl]urea
• PubChem CID: 46275388
• Molecular Formula: C27H38N4OS
• Molecular Weight: 466.70 g/mol
• Exact Mass: 466.28
• IUPAC Name: 1-(1-adamantyl)-3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propyl]urea
• SMILES: CCC(NC(=O)NC12CC3CC(CC(C3)C1)C2)c1c(-n2cccc2)sc2c1CCN(CC)C2
• InChI: InChI=1S/C27H38N4OS/c1-3-22(28-26(32)29-27-14-18-11-19(15-27)13-20(12-18)16-27)24-21-7-10-30(4-2)17-23(21)33-25(24)31-8-5-6-9-31/h5-6,8-9,18-20,22H,3-4,7,10-17H2,1-2H3,(H2,28,29,32)
• InChIKey: FVAAKADINJPUAO-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 49.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.70
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(1-adamantyl)-3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propyl]urea (CID 46275388) is 1-(1-adamantyl)-3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propyl]urea.

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

The canonical SMILES for 1-(1-adamantyl)-3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propyl]urea is CCC(NC(=O)NC12CC3CC(CC(C3)C1)C2)c1c(-n2cccc2)sc2c1CCN(CC)C2.

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

The InChIKey is FVAAKADINJPUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4OS/c1-3-22(28-26(32)29-27-14-18-11-19(15-27)13-20(12-18)16-27)24-21-7-10-30(4-2)17-23(21)33-25(24)31-8-5-6-9-31/h5-6,8-9,18-20,22H,3-4,7,10-17H2,1-2H3,(H2,28,29,32).

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

1-(1-adamantyl)-3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propyl]urea has a molecular weight of 466.70 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)propyl]urea is sourced from PubChem (CID 46275388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).