3-[4-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid

C29H20F4N4O3S — CID 71498509

About 3-[4-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid

3-[4-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (PubChem CID 71498509) has the molecular formula C29H20F4N4O3S and a molecular weight of 580.56 g/mol. Its IUPAC name is 3-[4-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
• PubChem CID: 71498509
• Molecular Formula: C29H20F4N4O3S
• Molecular Weight: 580.56 g/mol
• Exact Mass: 580.12
• IUPAC Name: 3-[4-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
• SMILES: O=C(O)CCc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)ncnc23)cc1
• InChI: InChI=1S/C29H20F4N4O3S/c30-22-11-8-19(29(31,32)33)13-23(22)37-28(40)36-20-9-6-18(7-10-20)25-27-26(35-15-34-25)21(14-41-27)17-4-1-16(2-5-17)3-12-24(38)39/h1-2,4-11,13-15H,3,12H2,(H,38,39)(H2,36,37,40)
• InChIKey: NAAWIUSSOBNEMU-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.56
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (CID 71498509) is 3-[4-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is O=C(O)CCc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)ncnc23)cc1.

What is the InChIKey of 3-[4-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?

The InChIKey is NAAWIUSSOBNEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F4N4O3S/c30-22-11-8-19(29(31,32)33)13-23(22)37-28(40)36-20-9-6-18(7-10-20)25-27-26(35-15-34-25)21(14-41-27)17-4-1-16(2-5-17)3-12-24(38)39/h1-2,4-11,13-15H,3,12H2,(H,38,39)(H2,36,37,40).

What are the key properties of 3-[4-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?

3-[4-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid has a molecular weight of 580.56 g/mol, XLogP of 7.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is sourced from PubChem (CID 71498509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).