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

C22H16F3N3OS — CID 68861935

IUPACN-[3-(2-ethylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCCc1nc(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2ccsc2n1
InChIInChI=1S/C22H16F3N3OS/c1-2-18-27-19(17-9-10-30-21(17)28-18)13-5-4-8-16(12-13)26-20(29)14-6-3-7-15(11-14)22(23,24)25/h3-12H,2H2,1H3,(H,26,29)
InChIKeyAYODCCZVGRXKRO-UHFFFAOYSA-N
MW427.45 g/mol
LogP6.19
Rot. Bonds4

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

N-[3-(2-ethylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 68861935) has the molecular formula C22H16F3N3OS and a molecular weight of 427.45 g/mol. Its IUPAC name is N-[3-(2-ethylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-ethylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID68861935
Molecular FormulaC22H16F3N3OS
Molecular Weight427.45 g/mol
Exact Mass427.10
IUPAC NameN-[3-(2-ethylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCCc1nc(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2ccsc2n1
InChIInChI=1S/C22H16F3N3OS/c1-2-18-27-19(17-9-10-30-21(17)28-18)13-5-4-8-16(12-13)26-20(29)14-6-3-7-15(11-14)22(23,24)25/h3-12H,2H2,1H3,(H,26,29)
InChIKeyAYODCCZVGRXKRO-UHFFFAOYSA-N
XLogP6.19
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[4-(hydroxycarbamoyl)phenyl]phenyl]-3-(trifluoromethyl)benzamide
CID 10126715
4-methyl-3-[(6-pyridin-4-ylthieno[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146622218
3-[3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 24592722
N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 2684380
N-(2-pyridin-4-yl-5-thieno[2,3-d]pyrimidin-4-ylphenyl)-3-(trifluoromethyl)benzamide
CID 42607018
N-[3-[(2-amino-2-methylpentanoyl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 119776002
N-[3-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 119775990
N-(2-propyl-1,3-benzothiazol-6-yl)-3-(trifluoromethyl)benzamide
CID 30152590
N-[3-(diethylcarbamoyl)phenyl]-3-(trifluoromethyl)benzamide
CID 17435315
N-[3-[2-(prop-2-enylamino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 3443963
N-[3-[4-(methylamino)butanoylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 119775980
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2-ethylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 68861935) is N-[3-(2-ethylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2-ethylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2-ethylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide is CCc1nc(-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c2ccsc2n1.
What is the InChIKey of N-[3-(2-ethylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is AYODCCZVGRXKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3OS/c1-2-18-27-19(17-9-10-30-21(17)28-18)13-5-4-8-16(12-13)26-20(29)14-6-3-7-15(11-14)22(23,24)25/h3-12H,2H2,1H3,(H,26,29).
What are the key properties of N-[3-(2-ethylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide?
N-[3-(2-ethylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 427.45 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethylthieno[2,3-d]pyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68861935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).