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

C29H23FN4O3S — CID 71498508

IUPAC3-[4-[4-[4-[(5-fluoro-2-methylphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESCc1ccc(F)cc1NC(=O)Nc1ccc(-c2ncnc3c(-c4ccc(CCC(=O)O)cc4)csc23)cc1
InChIInChI=1S/C29H23FN4O3S/c1-17-2-10-21(30)14-24(17)34-29(37)33-22-11-8-20(9-12-22)26-28-27(32-16-31-26)23(15-38-28)19-6-3-18(4-7-19)5-13-25(35)36/h2-4,6-12,14-16H,5,13H2,1H3,(H,35,36)(H2,33,34,37)
InChIKeyABSOMDPXECKOEL-UHFFFAOYSA-N
MW526.59 g/mol
LogP7.13
Rot. Bonds7

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

3-[4-[4-[4-[(5-fluoro-2-methylphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (PubChem CID 71498508) has the molecular formula C29H23FN4O3S and a molecular weight of 526.59 g/mol. Its IUPAC name is 3-[4-[4-[4-[(5-fluoro-2-methylphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[4-[(5-fluoro-2-methylphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
PubChem CID71498508
Molecular FormulaC29H23FN4O3S
Molecular Weight526.59 g/mol
Exact Mass526.15
IUPAC Name3-[4-[4-[4-[(5-fluoro-2-methylphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESCc1ccc(F)cc1NC(=O)Nc1ccc(-c2ncnc3c(-c4ccc(CCC(=O)O)cc4)csc23)cc1
InChIInChI=1S/C29H23FN4O3S/c1-17-2-10-21(30)14-24(17)34-29(37)33-22-11-8-20(9-12-22)26-28-27(32-16-31-26)23(15-38-28)19-6-3-18(4-7-19)5-13-25(35)36/h2-4,6-12,14-16H,5,13H2,1H3,(H,35,36)(H2,33,34,37)
InChIKeyABSOMDPXECKOEL-UHFFFAOYSA-N
XLogP7.13
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 57.13
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-[(5-fluoro-2-methylphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[4-[(5-fluoro-2-methylphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (CID 71498508) is 3-[4-[4-[4-[(5-fluoro-2-methylphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[4-[(5-fluoro-2-methylphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[4-[(5-fluoro-2-methylphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is Cc1ccc(F)cc1NC(=O)Nc1ccc(-c2ncnc3c(-c4ccc(CCC(=O)O)cc4)csc23)cc1.
What is the InChIKey of 3-[4-[4-[4-[(5-fluoro-2-methylphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The InChIKey is ABSOMDPXECKOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O3S/c1-17-2-10-21(30)14-24(17)34-29(37)33-22-11-8-20(9-12-22)26-28-27(32-16-31-26)23(15-38-28)19-6-3-18(4-7-19)5-13-25(35)36/h2-4,6-12,14-16H,5,13H2,1H3,(H,35,36)(H2,33,34,37).
What are the key properties of 3-[4-[4-[4-[(5-fluoro-2-methylphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
3-[4-[4-[4-[(5-fluoro-2-methylphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid has a molecular weight of 526.59 g/mol, XLogP of 7.13, 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-[(5-fluoro-2-methylphenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is sourced from PubChem (CID 71498508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).