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

C20H21FN4OS — CID 20888428

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

1-(3-fluorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea (PubChem CID 20888428) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-(3-fluorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
• PubChem CID: 20888428
• Molecular Formula: C20H21FN4OS
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.14
• IUPAC Name: 1-(3-fluorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea
• SMILES: CN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2cccc(F)c2)C1
• InChI: InChI=1S/C20H21FN4OS/c1-24-10-7-16-17(19(27-18(16)13-24)25-8-2-3-9-25)12-22-20(26)23-15-6-4-5-14(21)11-15/h2-6,8-9,11H,7,10,12-13H2,1H3,(H2,22,23,26)
• InChIKey: SXOVUJCQPAQDIT-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 49.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-(3-fluorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea (CID 20888428) is 1-(3-fluorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea.

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

The canonical SMILES for 1-(3-fluorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea is CN1CCc2c(sc(-n3cccc3)c2CNC(=O)Nc2cccc(F)c2)C1.

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

The InChIKey is SXOVUJCQPAQDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4OS/c1-24-10-7-16-17(19(27-18(16)13-24)25-8-2-3-9-25)12-22-20(26)23-15-6-4-5-14(21)11-15/h2-6,8-9,11H,7,10,12-13H2,1H3,(H2,22,23,26).

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

1-(3-fluorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea has a molecular weight of 384.48 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-fluorophenyl)-3-[(6-methyl-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl)methyl]urea is sourced from PubChem (CID 20888428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).