N-(3-methoxypropyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

C21H21F3N4O4S — CID 5082157

IUPACN-(3-methoxypropyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOCCCNC(=O)c1sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c1C
InChIInChI=1S/C21H21F3N4O4S/c1-12-16-19(33-17(12)18(30)25-7-4-8-32-2)26-11-28(20(16)31)10-15(29)27-14-6-3-5-13(9-14)21(22,23)24/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,25,30)(H,27,29)
InChIKeyFUBRYWKGRJMCDD-UHFFFAOYSA-N
MW482.48 g/mol
LogP3.19
Rot. Bonds8

About N-(3-methoxypropyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

N-(3-methoxypropyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 5082157) has the molecular formula C21H21F3N4O4S and a molecular weight of 482.48 g/mol. Its IUPAC name is N-(3-methoxypropyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID5082157
Molecular FormulaC21H21F3N4O4S
Molecular Weight482.48 g/mol
Exact Mass482.12
IUPAC NameN-(3-methoxypropyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOCCCNC(=O)c1sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c1C
InChIInChI=1S/C21H21F3N4O4S/c1-12-16-19(33-17(12)18(30)25-7-4-8-32-2)26-11-28(20(16)31)10-15(29)27-14-6-3-5-13(9-14)21(22,23)24/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,25,30)(H,27,29)
InChIKeyFUBRYWKGRJMCDD-UHFFFAOYSA-N
XLogP3.19
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-phenylthieno[2,3-d]pyrimidine-6-carboxamide
CID 40823874
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
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
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
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-methoxypropyl)-5-methyl-4-oxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 126479780
2-[5-methyl-4-oxo-6-(pyrrolidine-1-carbonyl)thieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3443759
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
3-[2-(diethylamino)-2-oxoethyl]-N-(3-methoxypropyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 22330602
2-[6-(2-ethylpiperidine-1-carbonyl)-5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 20969324

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 5082157) is N-(3-methoxypropyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is COCCCNC(=O)c1sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c2c1C.
What is the InChIKey of N-(3-methoxypropyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is FUBRYWKGRJMCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4S/c1-12-16-19(33-17(12)18(30)25-7-4-8-32-2)26-11-28(20(16)31)10-15(29)27-14-6-3-5-13(9-14)21(22,23)24/h3,5-6,9,11H,4,7-8,10H2,1-2H3,(H,25,30)(H,27,29).
What are the key properties of N-(3-methoxypropyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide?
N-(3-methoxypropyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 482.48 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 5082157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).