cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate

C23H22F3N3O4S — CID 1412601

IUPACcyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2)sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c12
InChIInChI=1S/C23H22F3N3O4S/c1-13-18-20(34-19(13)22(32)33-16-8-3-2-4-9-16)27-12-29(21(18)31)11-17(30)28-15-7-5-6-14(10-15)23(24,25)26/h5-7,10,12,16H,2-4,8-9,11H2,1H3,(H,28,30)
InChIKeyDIPBLWUKARHIRW-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.91
Rot. Bonds5

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

cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 1412601) has the molecular formula C23H22F3N3O4S and a molecular weight of 493.51 g/mol. Its IUPAC name is cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID1412601
Molecular FormulaC23H22F3N3O4S
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC Namecyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2)sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c12
InChIInChI=1S/C23H22F3N3O4S/c1-13-18-20(34-19(13)22(32)33-16-8-3-2-4-9-16)27-12-29(21(18)31)11-17(30)28-15-7-5-6-14(10-15)23(24,25)26/h5-7,10,12,16H,2-4,8-9,11H2,1H3,(H,28,30)
InChIKeyDIPBLWUKARHIRW-UHFFFAOYSA-N
XLogP4.91
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 1412601) is cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC2CCCCC2)sc2ncn(CC(=O)Nc3cccc(C(F)(F)F)c3)c(=O)c12.
What is the InChIKey of cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DIPBLWUKARHIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4S/c1-13-18-20(34-19(13)22(32)33-16-8-3-2-4-9-16)27-12-29(21(18)31)11-17(30)28-15-7-5-6-14(10-15)23(24,25)26/h5-7,10,12,16H,2-4,8-9,11H2,1H3,(H,28,30).
What are the key properties of cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate?
cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 493.51 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-methyl-4-oxo-3-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 1412601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).