[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate

C20H17F2N3O4S2 — CID 46543137

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2cccs2)nc(C)c1C(=O)OCC(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C20H17F2N3O4S2/c1-11-16(18(30-2)25-17(23-11)14-8-5-9-31-14)19(27)28-10-15(26)24-12-6-3-4-7-13(12)29-20(21)22/h3-9,20H,10H2,1-2H3,(H,24,26)
InChIKeyRSFXDTIQZZZGFK-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.63
Rot. Bonds8

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate (PubChem CID 46543137) has the molecular formula C20H17F2N3O4S2 and a molecular weight of 465.50 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
PubChem CID46543137
Molecular FormulaC20H17F2N3O4S2
Molecular Weight465.50 g/mol
Exact Mass465.06
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
SMILESCSc1nc(-c2cccs2)nc(C)c1C(=O)OCC(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C20H17F2N3O4S2/c1-11-16(18(30-2)25-17(23-11)14-8-5-9-31-14)19(27)28-10-15(26)24-12-6-3-4-7-13(12)29-20(21)22/h3-9,20H,10H2,1-2H3,(H,24,26)
InChIKeyRSFXDTIQZZZGFK-UHFFFAOYSA-N
XLogP4.63
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 24669968
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 1,3-dimethyl-6-thiophen-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 46603194
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2129311
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 46543145
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-[methyl(thiophene-2-carbonyl)amino]benzoate
CID 46694465
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate
CID 46543147
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-methyl-6-thiophen-2-ylpyridine-3-carboxylate
CID 55463388
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605610
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806358
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-[(1S)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2660874
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] quinoline-2-carboxylate
CID 4010843
N-(4-chloro-2,5-dimethoxyphenyl)-4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxamide
CID 24652692

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate (CID 46543137) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate is CSc1nc(-c2cccs2)nc(C)c1C(=O)OCC(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
The InChIKey is RSFXDTIQZZZGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4S2/c1-11-16(18(30-2)25-17(23-11)14-8-5-9-31-14)19(27)28-10-15(26)24-12-6-3-4-7-13(12)29-20(21)22/h3-9,20H,10H2,1-2H3,(H,24,26).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate has a molecular weight of 465.50 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 4-methyl-6-methylsulfanyl-2-thiophen-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 46543137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).