N-[3-(6-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide

C25H15F3N4OS — CID 46865419

IUPACN-[3-(6-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ncnc3sc(-c4ccncc4)cc23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H15F3N4OS/c26-25(27,28)18-5-1-4-17(11-18)23(33)32-19-6-2-3-16(12-19)22-20-13-21(15-7-9-29-10-8-15)34-24(20)31-14-30-22/h1-14H,(H,32,33)
InChIKeyCXIYVOOQCNGGIB-UHFFFAOYSA-N
MW476.48 g/mol
LogP6.69
Rot. Bonds4

About N-[3-(6-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide

N-[3-(6-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46865419) has the molecular formula C25H15F3N4OS and a molecular weight of 476.48 g/mol. Its IUPAC name is N-[3-(6-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(6-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46865419
Molecular FormulaC25H15F3N4OS
Molecular Weight476.48 g/mol
Exact Mass476.09
IUPAC NameN-[3-(6-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(-c2ncnc3sc(-c4ccncc4)cc23)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H15F3N4OS/c26-25(27,28)18-5-1-4-17(11-18)23(33)32-19-6-2-3-16(12-19)22-20-13-21(15-7-9-29-10-8-15)34-24(20)31-14-30-22/h1-14H,(H,32,33)
InChIKeyCXIYVOOQCNGGIB-UHFFFAOYSA-N
XLogP6.69
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(6-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 46865419) is N-[3-(6-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(6-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(6-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(-c2ncnc3sc(-c4ccncc4)cc23)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(6-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CXIYVOOQCNGGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3N4OS/c26-25(27,28)18-5-1-4-17(11-18)23(33)32-19-6-2-3-16(12-19)22-20-13-21(15-7-9-29-10-8-15)34-24(20)31-14-30-22/h1-14H,(H,32,33).
What are the key properties of N-[3-(6-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide?
N-[3-(6-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 476.48 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-pyridin-4-ylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46865419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).