1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

C26H18F3N5OS — CID 59823462

About 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 59823462) has the molecular formula C26H18F3N5OS and a molecular weight of 505.53 g/mol. Its IUPAC name is 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 59823462
• Molecular Formula: C26H18F3N5OS
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.12
• IUPAC Name: 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: Nc1ncc(-c2cccnc2)c2scc(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c12
• InChI: InChI=1S/C26H18F3N5OS/c27-26(28,29)17-6-8-18(9-7-17)33-25(35)34-19-5-1-3-15(11-19)21-14-36-23-20(13-32-24(30)22(21)23)16-4-2-10-31-12-16/h1-14H,(H2,30,32)(H2,33,34,35)
• InChIKey: LCLZFKKNWQGXDP-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 92.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 59823462) is 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is Nc1ncc(-c2cccnc2)c2scc(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c12.

What is the InChIKey of 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is LCLZFKKNWQGXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N5OS/c27-26(28,29)17-6-8-18(9-7-17)33-25(35)34-19-5-1-3-15(11-19)21-14-36-23-20(13-32-24(30)22(21)23)16-4-2-10-31-12-16/h1-14H,(H2,30,32)(H2,33,34,35).

What are the key properties of 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea?

1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 505.53 g/mol, XLogP of 7.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59823462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).