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

C25H38N4OS — CID 92689178

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

1-cyclopentyl-3-[(1R)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]urea (PubChem CID 92689178) has the molecular formula C25H38N4OS and a molecular weight of 442.67 g/mol. Its IUPAC name is 1-cyclopentyl-3-[(1R)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]urea.

Molecular Properties

• Compound Name: 1-cyclopentyl-3-[(1R)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]urea
• PubChem CID: 92689178
• Molecular Formula: C25H38N4OS
• Molecular Weight: 442.67 g/mol
• Exact Mass: 442.28
• IUPAC Name: 1-cyclopentyl-3-[(1R)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]urea
• SMILES: CCN1CCc2c(sc(-n3cccc3)c2[C@@H](CCC(C)C)NC(=O)NC2CCCC2)C1
• InChI: InChI=1S/C25H38N4OS/c1-4-28-16-13-20-22(17-28)31-24(29-14-7-8-15-29)23(20)21(12-11-18(2)3)27-25(30)26-19-9-5-6-10-19/h7-8,14-15,18-19,21H,4-6,9-13,16-17H2,1-3H3,(H2,26,27,30)/t21-/m1/s1
• InChIKey: JOGXTVLTLGVFAQ-OAQYLSRUSA-N
• XLogP: 5.64
• TPSA: 49.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.67
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-cyclopentyl-3-[(1R)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]urea (CID 92689178) is 1-cyclopentyl-3-[(1R)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]urea.

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

The canonical SMILES for 1-cyclopentyl-3-[(1R)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]urea is CCN1CCc2c(sc(-n3cccc3)c2[C@@H](CCC(C)C)NC(=O)NC2CCCC2)C1.

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

The InChIKey is JOGXTVLTLGVFAQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H38N4OS/c1-4-28-16-13-20-22(17-28)31-24(29-14-7-8-15-29)23(20)21(12-11-18(2)3)27-25(30)26-19-9-5-6-10-19/h7-8,14-15,18-19,21H,4-6,9-13,16-17H2,1-3H3,(H2,26,27,30)/t21-/m1/s1.

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

1-cyclopentyl-3-[(1R)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]urea has a molecular weight of 442.67 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-3-[(1R)-1-(6-ethyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)-4-methylpentyl]urea is sourced from PubChem (CID 92689178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).