3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

C22H16F3N3O3S — CID 110499715

IUPAC3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2cccc(OC(F)(F)F)c2)sc2ncn(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C22H16F3N3O3S/c1-13-17-20(26-12-28(21(17)30)11-14-6-3-2-4-7-14)32-18(13)19(29)27-15-8-5-9-16(10-15)31-22(23,24)25/h2-10,12H,11H2,1H3,(H,27,29)
InChIKeyBXRAJKSZGSOPLX-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.97
Rot. Bonds5

About 3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 110499715) has the molecular formula C22H16F3N3O3S and a molecular weight of 459.45 g/mol. Its IUPAC name is 3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID110499715
Molecular FormulaC22H16F3N3O3S
Molecular Weight459.45 g/mol
Exact Mass459.09
IUPAC Name3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2cccc(OC(F)(F)F)c2)sc2ncn(Cc3ccccc3)c(=O)c12
InChIInChI=1S/C22H16F3N3O3S/c1-13-17-20(26-12-28(21(17)30)11-14-6-3-2-4-7-14)32-18(13)19(29)27-15-8-5-9-16(10-15)31-22(23,24)25/h2-10,12H,11H2,1H3,(H,27,29)
InChIKeyBXRAJKSZGSOPLX-UHFFFAOYSA-N
XLogP4.97
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-methyl-4-oxo-6-(phenylcarbamoyl)thieno[2,3-d]pyrimidin-3-yl]methyl]benzoic acid
CID 40842387
3-ethyl-N-(3-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5142859
N-(4-acetamidophenyl)-3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 46300340
3-[(3-fluorophenyl)methyl]-5-methyl-N-(3-methylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 4199776
3-benzyl-N-(4-butoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499662
N-(3-acetamidophenyl)-3-[(3-fluorophenyl)methyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 5046536
3-benzyl-N-(2-methoxyphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 9122793
3-benzyl-N-(4-chloro-2-methylphenyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 110499565
N-(3-chlorophenyl)-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 15992768
5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 40823874
ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-phenylthiophene-3-carboxylate
CID 110502722
ethyl 2-[(3-benzyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 110502787

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 110499715) is 3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2cccc(OC(F)(F)F)c2)sc2ncn(Cc3ccccc3)c(=O)c12.
What is the InChIKey of 3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is BXRAJKSZGSOPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3S/c1-13-17-20(26-12-28(21(17)30)11-14-6-3-2-4-7-14)32-18(13)19(29)27-15-8-5-9-16(10-15)31-22(23,24)25/h2-10,12H,11H2,1H3,(H,27,29).
What are the key properties of 3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 459.45 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-4-oxo-N-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 110499715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).