methyl 4-[4-(benzylamino)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]benzoate

C22H16F3N3O2S — CID 23289416

IUPACmethyl 4-[4-(benzylamino)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(NCc3ccccc3)c3cc(C(F)(F)F)sc3n2)cc1
InChIInChI=1S/C22H16F3N3O2S/c1-30-21(29)15-9-7-14(8-10-15)18-27-19(26-12-13-5-3-2-4-6-13)16-11-17(22(23,24)25)31-20(16)28-18/h2-11H,12H2,1H3,(H,26,27,28)
InChIKeyRCBIODFJTZDYCT-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.78
Rot. Bonds5

About methyl 4-[4-(benzylamino)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]benzoate

methyl 4-[4-(benzylamino)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]benzoate (PubChem CID 23289416) has the molecular formula C22H16F3N3O2S and a molecular weight of 443.45 g/mol. Its IUPAC name is methyl 4-[4-(benzylamino)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(benzylamino)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]benzoate
PubChem CID23289416
Molecular FormulaC22H16F3N3O2S
Molecular Weight443.45 g/mol
Exact Mass443.09
IUPAC Namemethyl 4-[4-(benzylamino)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(NCc3ccccc3)c3cc(C(F)(F)F)sc3n2)cc1
InChIInChI=1S/C22H16F3N3O2S/c1-30-21(29)15-9-7-14(8-10-15)18-27-19(26-12-13-5-3-2-4-6-13)16-11-17(22(23,24)25)31-20(16)28-18/h2-11H,12H2,1H3,(H,26,27,28)
InChIKeyRCBIODFJTZDYCT-UHFFFAOYSA-N
XLogP5.78
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(benzylamino)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]benzoate?
The IUPAC name of methyl 4-[4-(benzylamino)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]benzoate (CID 23289416) is methyl 4-[4-(benzylamino)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(benzylamino)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-(benzylamino)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]benzoate is COC(=O)c1ccc(-c2nc(NCc3ccccc3)c3cc(C(F)(F)F)sc3n2)cc1.
What is the InChIKey of methyl 4-[4-(benzylamino)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]benzoate?
The InChIKey is RCBIODFJTZDYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2S/c1-30-21(29)15-9-7-14(8-10-15)18-27-19(26-12-13-5-3-2-4-6-13)16-11-17(22(23,24)25)31-20(16)28-18/h2-11H,12H2,1H3,(H,26,27,28).
What are the key properties of methyl 4-[4-(benzylamino)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]benzoate?
methyl 4-[4-(benzylamino)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]benzoate has a molecular weight of 443.45 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(benzylamino)-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]benzoate is sourced from PubChem (CID 23289416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).