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

C28H19F3N4O4S — CID 71498400

IUPAC2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5ccccc5OC(F)(F)F)cc4)ncnc23)cc1
InChIInChI=1S/C28H19F3N4O4S/c29-28(30,31)39-22-4-2-1-3-21(22)35-27(38)34-19-11-9-18(10-12-19)24-26-25(33-15-32-24)20(14-40-26)17-7-5-16(6-8-17)13-23(36)37/h1-12,14-15H,13H2,(H,36,37)(H2,34,35,38)
InChIKeyJQZQZBMTQMCCAW-UHFFFAOYSA-N
MW564.55 g/mol
LogP7.20
Rot. Bonds7

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

2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid (PubChem CID 71498400) has the molecular formula C28H19F3N4O4S and a molecular weight of 564.55 g/mol. Its IUPAC name is 2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid
PubChem CID71498400
Molecular FormulaC28H19F3N4O4S
Molecular Weight564.55 g/mol
Exact Mass564.11
IUPAC Name2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5ccccc5OC(F)(F)F)cc4)ncnc23)cc1
InChIInChI=1S/C28H19F3N4O4S/c29-28(30,31)39-22-4-2-1-3-21(22)35-27(38)34-19-11-9-18(10-12-19)24-26-25(33-15-32-24)20(14-40-26)17-7-5-16(6-8-17)13-23(36)37/h1-12,14-15H,13H2,(H,36,37)(H2,34,35,38)
InChIKeyJQZQZBMTQMCCAW-UHFFFAOYSA-N
XLogP7.20
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid (CID 71498400) is 2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5ccccc5OC(F)(F)F)cc4)ncnc23)cc1.
What is the InChIKey of 2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid?
The InChIKey is JQZQZBMTQMCCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N4O4S/c29-28(30,31)39-22-4-2-1-3-21(22)35-27(38)34-19-11-9-18(10-12-19)24-26-25(33-15-32-24)20(14-40-26)17-7-5-16(6-8-17)13-23(36)37/h1-12,14-15H,13H2,(H,36,37)(H2,34,35,38).
What are the key properties of 2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid?
2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid has a molecular weight of 564.55 g/mol, XLogP of 7.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]acetic acid is sourced from PubChem (CID 71498400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).