1-[4-[4-amino-7-(diethylaminomethyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C26H25F4N5OS — CID 18451289

About 1-[4-[4-amino-7-(diethylaminomethyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[4-amino-7-(diethylaminomethyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 18451289) has the molecular formula C26H25F4N5OS and a molecular weight of 531.58 g/mol. Its IUPAC name is 1-[4-[4-amino-7-(diethylaminomethyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-(diethylaminomethyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• PubChem CID: 18451289
• Molecular Formula: C26H25F4N5OS
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.17
• IUPAC Name: 1-[4-[4-amino-7-(diethylaminomethyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
• SMILES: CCN(CC)Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)csc12
• InChI: InChI=1S/C26H25F4N5OS/c1-3-35(4-2)13-16-12-32-24(31)22-19(14-37-23(16)22)15-5-8-18(9-6-15)33-25(36)34-21-11-17(26(28,29)30)7-10-20(21)27/h5-12,14H,3-4,13H2,1-2H3,(H2,31,32)(H2,33,34,36)
• InChIKey: DBJGVDKXUAECKJ-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 83.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-(diethylaminomethyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-[4-amino-7-(diethylaminomethyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 18451289) is 1-[4-[4-amino-7-(diethylaminomethyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-[4-amino-7-(diethylaminomethyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-[4-amino-7-(diethylaminomethyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is CCN(CC)Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)csc12.

What is the InChIKey of 1-[4-[4-amino-7-(diethylaminomethyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

The InChIKey is DBJGVDKXUAECKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N5OS/c1-3-35(4-2)13-16-12-32-24(31)22-19(14-37-23(16)22)15-5-8-18(9-6-15)33-25(36)34-21-11-17(26(28,29)30)7-10-20(21)27/h5-12,14H,3-4,13H2,1-2H3,(H2,31,32)(H2,33,34,36).

What are the key properties of 1-[4-[4-amino-7-(diethylaminomethyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?

1-[4-[4-amino-7-(diethylaminomethyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 531.58 g/mol, XLogP of 7.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-(diethylaminomethyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 18451289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).