5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one

C24H23ClN2OS — CID 28868539

IUPAC5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(-c3ccccc3Cl)[nH]c(=O)c2c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H23ClN2OS/c1-5-18-19(14-10-12-15(13-11-14)24(2,3)4)20-22(28)26-21(27-23(20)29-18)16-8-6-7-9-17(16)25/h6-13H,5H2,1-4H3,(H,26,27,28)
InChIKeyASENRTSJUBOVCY-UHFFFAOYSA-N
MW422.98 g/mol
LogP6.83
Rot. Bonds3

About 5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28868539) has the molecular formula C24H23ClN2OS and a molecular weight of 422.98 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28868539
Molecular FormulaC24H23ClN2OS
Molecular Weight422.98 g/mol
Exact Mass422.12
IUPAC Name5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(-c3ccccc3Cl)[nH]c(=O)c2c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H23ClN2OS/c1-5-18-19(14-10-12-15(13-11-14)24(2,3)4)20-22(28)26-21(27-23(20)29-18)16-8-6-7-9-17(16)25/h6-13H,5H2,1-4H3,(H,26,27,28)
InChIKeyASENRTSJUBOVCY-UHFFFAOYSA-N
XLogP6.83
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.98
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 28868539) is 5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one is CCc1sc2nc(-c3ccccc3Cl)[nH]c(=O)c2c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ASENRTSJUBOVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2OS/c1-5-18-19(14-10-12-15(13-11-14)24(2,3)4)20-22(28)26-21(27-23(20)29-18)16-8-6-7-9-17(16)25/h6-13H,5H2,1-4H3,(H,26,27,28).
What are the key properties of 5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 422.98 g/mol, XLogP of 6.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28868539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).