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

C28H20F2N4O3S — CID 71498444

IUPAC3-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5ccc(F)c(F)c5)cc4)ncnc23)cc1
InChIInChI=1S/C28H20F2N4O3S/c29-22-11-10-20(13-23(22)30)34-28(37)33-19-8-6-18(7-9-19)25-27-26(32-15-31-25)21(14-38-27)17-4-1-16(2-5-17)3-12-24(35)36/h1-2,4-11,13-15H,3,12H2,(H,35,36)(H2,33,34,37)
InChIKeyYYMXQUNIGYYECD-UHFFFAOYSA-N
MW530.56 g/mol
LogP6.96
Rot. Bonds7

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

3-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (PubChem CID 71498444) has the molecular formula C28H20F2N4O3S and a molecular weight of 530.56 g/mol. Its IUPAC name is 3-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
PubChem CID71498444
Molecular FormulaC28H20F2N4O3S
Molecular Weight530.56 g/mol
Exact Mass530.12
IUPAC Name3-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5ccc(F)c(F)c5)cc4)ncnc23)cc1
InChIInChI=1S/C28H20F2N4O3S/c29-22-11-10-20(13-23(22)30)34-28(37)33-19-8-6-18(7-9-19)25-27-26(32-15-31-25)21(14-38-27)17-4-1-16(2-5-17)3-12-24(35)36/h1-2,4-11,13-15H,3,12H2,(H,35,36)(H2,33,34,37)
InChIKeyYYMXQUNIGYYECD-UHFFFAOYSA-N
XLogP6.96
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.56
LogP ≤ 56.96
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-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (CID 71498444) is 3-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is O=C(O)CCc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5ccc(F)c(F)c5)cc4)ncnc23)cc1.
What is the InChIKey of 3-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The InChIKey is YYMXQUNIGYYECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N4O3S/c29-22-11-10-20(13-23(22)30)34-28(37)33-19-8-6-18(7-9-19)25-27-26(32-15-31-25)21(14-38-27)17-4-1-16(2-5-17)3-12-24(35)36/h1-2,4-11,13-15H,3,12H2,(H,35,36)(H2,33,34,37).
What are the key properties of 3-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
3-[4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid has a molecular weight of 530.56 g/mol, XLogP of 6.96, 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-[(3,4-difluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is sourced from PubChem (CID 71498444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).