cyclohexyl 5-methyl-4-(2,4,6-trichloroanilino)thieno[2,3-d]pyrimidine-6-carboxylate

C20H18Cl3N3O2S — CID 110659897

IUPACcyclohexyl 5-methyl-4-(2,4,6-trichloroanilino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2)sc2ncnc(Nc3c(Cl)cc(Cl)cc3Cl)c12
InChIInChI=1S/C20H18Cl3N3O2S/c1-10-15-18(26-16-13(22)7-11(21)8-14(16)23)24-9-25-19(15)29-17(10)20(27)28-12-5-3-2-4-6-12/h7-9,12H,2-6H2,1H3,(H,24,25,26)
InChIKeyZIYSFAWMWWNJJF-UHFFFAOYSA-N
MW470.81 g/mol
LogP7.19
Rot. Bonds4

About cyclohexyl 5-methyl-4-(2,4,6-trichloroanilino)thieno[2,3-d]pyrimidine-6-carboxylate

cyclohexyl 5-methyl-4-(2,4,6-trichloroanilino)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 110659897) has the molecular formula C20H18Cl3N3O2S and a molecular weight of 470.81 g/mol. Its IUPAC name is cyclohexyl 5-methyl-4-(2,4,6-trichloroanilino)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-methyl-4-(2,4,6-trichloroanilino)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID110659897
Molecular FormulaC20H18Cl3N3O2S
Molecular Weight470.81 g/mol
Exact Mass469.02
IUPAC Namecyclohexyl 5-methyl-4-(2,4,6-trichloroanilino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OC2CCCCC2)sc2ncnc(Nc3c(Cl)cc(Cl)cc3Cl)c12
InChIInChI=1S/C20H18Cl3N3O2S/c1-10-15-18(26-16-13(22)7-11(21)8-14(16)23)24-9-25-19(15)29-17(10)20(27)28-12-5-3-2-4-6-12/h7-9,12H,2-6H2,1H3,(H,24,25,26)
InChIKeyZIYSFAWMWWNJJF-UHFFFAOYSA-N
XLogP7.19
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.81
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-methyl-4-(2,4,6-trichloroanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of cyclohexyl 5-methyl-4-(2,4,6-trichloroanilino)thieno[2,3-d]pyrimidine-6-carboxylate (CID 110659897) is cyclohexyl 5-methyl-4-(2,4,6-trichloroanilino)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for cyclohexyl 5-methyl-4-(2,4,6-trichloroanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for cyclohexyl 5-methyl-4-(2,4,6-trichloroanilino)thieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OC2CCCCC2)sc2ncnc(Nc3c(Cl)cc(Cl)cc3Cl)c12.
What is the InChIKey of cyclohexyl 5-methyl-4-(2,4,6-trichloroanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is ZIYSFAWMWWNJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3N3O2S/c1-10-15-18(26-16-13(22)7-11(21)8-14(16)23)24-9-25-19(15)29-17(10)20(27)28-12-5-3-2-4-6-12/h7-9,12H,2-6H2,1H3,(H,24,25,26).
What are the key properties of cyclohexyl 5-methyl-4-(2,4,6-trichloroanilino)thieno[2,3-d]pyrimidine-6-carboxylate?
cyclohexyl 5-methyl-4-(2,4,6-trichloroanilino)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 470.81 g/mol, XLogP of 7.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-methyl-4-(2,4,6-trichloroanilino)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 110659897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).