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

C28H19F3N4O3S — CID 71498638

IUPAC3-[4-[4-[4-[(2,3,5-trifluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5cc(F)cc(F)c5F)cc4)ncnc23)cc1
InChIInChI=1S/C28H19F3N4O3S/c29-18-11-21(30)24(31)22(12-18)35-28(38)34-19-8-6-17(7-9-19)25-27-26(33-14-32-25)20(13-39-27)16-4-1-15(2-5-16)3-10-23(36)37/h1-2,4-9,11-14H,3,10H2,(H,36,37)(H2,34,35,38)
InChIKeyKLBOKZFFXJTXMN-UHFFFAOYSA-N
MW548.55 g/mol
LogP7.10
Rot. Bonds7

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

3-[4-[4-[4-[(2,3,5-trifluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (PubChem CID 71498638) has the molecular formula C28H19F3N4O3S and a molecular weight of 548.55 g/mol. Its IUPAC name is 3-[4-[4-[4-[(2,3,5-trifluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[4-[(2,3,5-trifluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
PubChem CID71498638
Molecular FormulaC28H19F3N4O3S
Molecular Weight548.55 g/mol
Exact Mass548.11
IUPAC Name3-[4-[4-[4-[(2,3,5-trifluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5cc(F)cc(F)c5F)cc4)ncnc23)cc1
InChIInChI=1S/C28H19F3N4O3S/c29-18-11-21(30)24(31)22(12-18)35-28(38)34-19-8-6-17(7-9-19)25-27-26(33-14-32-25)20(13-39-27)16-4-1-15(2-5-16)3-10-23(36)37/h1-2,4-9,11-14H,3,10H2,(H,36,37)(H2,34,35,38)
InChIKeyKLBOKZFFXJTXMN-UHFFFAOYSA-N
XLogP7.10
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[(2,3,5-trifluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[4-[(2,3,5-trifluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid (CID 71498638) is 3-[4-[4-[4-[(2,3,5-trifluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[4-[(2,3,5-trifluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[4-[(2,3,5-trifluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is O=C(O)CCc1ccc(-c2csc3c(-c4ccc(NC(=O)Nc5cc(F)cc(F)c5F)cc4)ncnc23)cc1.
What is the InChIKey of 3-[4-[4-[4-[(2,3,5-trifluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
The InChIKey is KLBOKZFFXJTXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N4O3S/c29-18-11-21(30)24(31)22(12-18)35-28(38)34-19-8-6-17(7-9-19)25-27-26(33-14-32-25)20(13-39-27)16-4-1-15(2-5-16)3-10-23(36)37/h1-2,4-9,11-14H,3,10H2,(H,36,37)(H2,34,35,38).
What are the key properties of 3-[4-[4-[4-[(2,3,5-trifluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid?
3-[4-[4-[4-[(2,3,5-trifluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid has a molecular weight of 548.55 g/mol, XLogP of 7.10, 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-[(2,3,5-trifluorophenyl)carbamoylamino]phenyl]thieno[3,2-d]pyrimidin-7-yl]phenyl]propanoic acid is sourced from PubChem (CID 71498638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).