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

C28H21FN4O3S — CID 71498640

IUPAC3-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5ccccc5F)cc4)ncnc23)cc1
InChIInChI=1S/C28H21FN4O3S/c29-22-3-1-2-4-23(22)33-28(36)32-20-12-10-19(11-13-20)25-27-26(31-16-30-25)21(15-37-27)18-8-5-17(6-9-18)7-14-24(34)35/h1-6,8-13,15-16H,7,14H2,(H,34,35)(H2,32,33,36)
InChIKeyWIEIXFACXGQOLE-UHFFFAOYSA-N
MW512.57 g/mol
LogP6.83
Rot. Bonds7

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

3-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (PubChem CID 71498640) has the molecular formula C28H21FN4O3S and a molecular weight of 512.57 g/mol. Its IUPAC name is 3-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
PubChem CID71498640
Molecular FormulaC28H21FN4O3S
Molecular Weight512.57 g/mol
Exact Mass512.13
IUPAC Name3-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5ccccc5F)cc4)ncnc23)cc1
InChIInChI=1S/C28H21FN4O3S/c29-22-3-1-2-4-23(22)33-28(36)32-20-12-10-19(11-13-20)25-27-26(31-16-30-25)21(15-37-27)18-8-5-17(6-9-18)7-14-24(34)35/h1-6,8-13,15-16H,7,14H2,(H,34,35)(H2,32,33,36)
InChIKeyWIEIXFACXGQOLE-UHFFFAOYSA-N
XLogP6.83
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 56.83
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-[(2-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (CID 71498640) is 3-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is O=C(O)CCc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5ccccc5F)cc4)ncnc23)cc1.
What is the InChIKey of 3-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The InChIKey is WIEIXFACXGQOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O3S/c29-22-3-1-2-4-23(22)33-28(36)32-20-12-10-19(11-13-20)25-27-26(31-16-30-25)21(15-37-27)18-8-5-17(6-9-18)7-14-24(34)35/h1-6,8-13,15-16H,7,14H2,(H,34,35)(H2,32,33,36).
What are the key properties of 3-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
3-[4-[4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid has a molecular weight of 512.57 g/mol, XLogP of 6.83, 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-fluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is sourced from PubChem (CID 71498640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).