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

C28H20ClFN4O3S — CID 71498548

IUPAC3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]-2-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5cccc(Cl)c5)cc4)ncnc23)cc1F
InChIInChI=1S/C28H20ClFN4O3S/c29-19-2-1-3-21(13-19)34-28(37)33-20-9-6-17(7-10-20)25-27-26(32-15-31-25)22(14-38-27)18-5-4-16(23(30)12-18)8-11-24(35)36/h1-7,9-10,12-15H,8,11H2,(H,35,36)(H2,33,34,37)
InChIKeyAWKYOYLYQZYTAU-UHFFFAOYSA-N
MW547.01 g/mol
LogP7.48
Rot. Bonds7

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

3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]-2-fluorophenyl]propanoic acid (PubChem CID 71498548) has the molecular formula C28H20ClFN4O3S and a molecular weight of 547.01 g/mol. Its IUPAC name is 3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]-2-fluorophenyl]propanoic acid
PubChem CID71498548
Molecular FormulaC28H20ClFN4O3S
Molecular Weight547.01 g/mol
Exact Mass546.09
IUPAC Name3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]-2-fluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5cccc(Cl)c5)cc4)ncnc23)cc1F
InChIInChI=1S/C28H20ClFN4O3S/c29-19-2-1-3-21(13-19)34-28(37)33-20-9-6-17(7-10-20)25-27-26(32-15-31-25)22(14-38-27)18-5-4-16(23(30)12-18)8-11-24(35)36/h1-7,9-10,12-15H,8,11H2,(H,35,36)(H2,33,34,37)
InChIKeyAWKYOYLYQZYTAU-UHFFFAOYSA-N
XLogP7.48
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.01
LogP ≤ 57.48
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-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]-2-fluorophenyl]propanoic acid (CID 71498548) is 3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]-2-fluorophenyl]propanoic acid is O=C(O)CCc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5cccc(Cl)c5)cc4)ncnc23)cc1F.
What is the InChIKey of 3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]-2-fluorophenyl]propanoic acid?
The InChIKey is AWKYOYLYQZYTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClFN4O3S/c29-19-2-1-3-21(13-19)34-28(37)33-20-9-6-17(7-10-20)25-27-26(32-15-31-25)22(14-38-27)18-5-4-16(23(30)12-18)8-11-24(35)36/h1-7,9-10,12-15H,8,11H2,(H,35,36)(H2,33,34,37).
What are the key properties of 3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]-2-fluorophenyl]propanoic acid?
3-[4-[4-[4-[(3-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]-2-fluorophenyl]propanoic acid has a molecular weight of 547.01 g/mol, XLogP of 7.48, 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-chlorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 71498548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).