2-[5-methyl-4-oxo-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C21H19F3N4O3S — CID 3443759

IUPAC2-[5-methyl-4-oxo-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1c(C(=O)N2CCCC2)sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c12
InChIInChI=1S/C21H19F3N4O3S/c1-12-16-18(32-17(12)20(31)27-7-2-3-8-27)25-11-28(19(16)30)10-15(29)26-14-6-4-5-13(9-14)21(22,23)24/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,26,29)
InChIKeyXRXANZALDWPAOQ-UHFFFAOYSA-N
MW464.47 g/mol
LogP3.66
Rot. Bonds4

About 2-[5-methyl-4-oxo-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[5-methyl-4-oxo-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 3443759) has the molecular formula C21H19F3N4O3S and a molecular weight of 464.47 g/mol. Its IUPAC name is 2-[5-methyl-4-oxo-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[5-methyl-4-oxo-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID3443759
Molecular FormulaC21H19F3N4O3S
Molecular Weight464.47 g/mol
Exact Mass464.11
IUPAC Name2-[5-methyl-4-oxo-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1c(C(=O)N2CCCC2)sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c12
InChIInChI=1S/C21H19F3N4O3S/c1-12-16-18(32-17(12)20(31)27-7-2-3-8-27)25-11-28(19(16)30)10-15(29)26-14-6-4-5-13(9-14)21(22,23)24/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,26,29)
InChIKeyXRXANZALDWPAOQ-UHFFFAOYSA-N
XLogP3.66
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-(2-ethylpiperidine-1-carbonyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 20969324
5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 40823874
5-methyl-4-oxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-N-[3-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 126479873
N-(3,4-dimethoxyphenyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 3256201
N-(3-methoxypropyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 5082157
N-(2,2-diethoxyethyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 6617156
methyl 2-[[5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carbonyl]amino]benzoate
CID 3445884
5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 5082298
2-[6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-phenylacetamide
CID 25113776
4-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 126478726
2-[5-(3,4-dimethylphenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40824856
2-[5-(4-bromophenyl)-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 44636522

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-oxo-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[5-methyl-4-oxo-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 3443759) is 2-[5-methyl-4-oxo-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[5-methyl-4-oxo-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[5-methyl-4-oxo-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1c(C(=O)N2CCCC2)sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c12.
What is the InChIKey of 2-[5-methyl-4-oxo-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XRXANZALDWPAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3S/c1-12-16-18(32-17(12)20(31)27-7-2-3-8-27)25-11-28(19(16)30)10-15(29)26-14-6-4-5-13(9-14)21(22,23)24/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,26,29).
What are the key properties of 2-[5-methyl-4-oxo-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[5-methyl-4-oxo-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 464.47 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-oxo-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3443759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).