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

C29H21F3N4O3S — CID 71498530

IUPAC3-[4-[4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)ncnc23)cc1
InChIInChI=1S/C29H21F3N4O3S/c30-29(31,32)20-2-1-3-22(14-20)36-28(39)35-21-11-9-19(10-12-21)25-27-26(34-16-33-25)23(15-40-27)18-7-4-17(5-8-18)6-13-24(37)38/h1-5,7-12,14-16H,6,13H2,(H,37,38)(H2,35,36,39)
InChIKeyHCQZVYFYKVOTEJ-UHFFFAOYSA-N
MW562.57 g/mol
LogP7.71
Rot. Bonds7

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

3-[4-[4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (PubChem CID 71498530) has the molecular formula C29H21F3N4O3S and a molecular weight of 562.57 g/mol. Its IUPAC name is 3-[4-[4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
PubChem CID71498530
Molecular FormulaC29H21F3N4O3S
Molecular Weight562.57 g/mol
Exact Mass562.13
IUPAC Name3-[4-[4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)ncnc23)cc1
InChIInChI=1S/C29H21F3N4O3S/c30-29(31,32)20-2-1-3-22(14-20)36-28(39)35-21-11-9-19(10-12-21)25-27-26(34-16-33-25)23(15-40-27)18-7-4-17(5-8-18)6-13-24(37)38/h1-5,7-12,14-16H,6,13H2,(H,37,38)(H2,35,36,39)
InChIKeyHCQZVYFYKVOTEJ-UHFFFAOYSA-N
XLogP7.71
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.57
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (CID 71498530) is 3-[4-[4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is O=C(O)CCc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)ncnc23)cc1.
What is the InChIKey of 3-[4-[4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The InChIKey is HCQZVYFYKVOTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N4O3S/c30-29(31,32)20-2-1-3-22(14-20)36-28(39)35-21-11-9-19(10-12-21)25-27-26(34-16-33-25)23(15-40-27)18-7-4-17(5-8-18)6-13-24(37)38/h1-5,7-12,14-16H,6,13H2,(H,37,38)(H2,35,36,39).
What are the key properties of 3-[4-[4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
3-[4-[4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid has a molecular weight of 562.57 g/mol, XLogP of 7.71, 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-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is sourced from PubChem (CID 71498530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).