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

C22H19ClN2OS — CID 28868602

IUPAC5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1ccc(-c2csc3nc(-c4ccc(Cl)cc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C22H19ClN2OS/c1-22(2,3)15-8-4-13(5-9-15)17-12-27-21-18(17)20(26)24-19(25-21)14-6-10-16(23)11-7-14/h4-12H,1-3H3,(H,24,25,26)
InChIKeyJBMFLXQWNAWMMV-UHFFFAOYSA-N
MW394.93 g/mol
LogP6.27
Rot. Bonds2

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

5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28868602) has the molecular formula C22H19ClN2OS and a molecular weight of 394.93 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28868602
Molecular FormulaC22H19ClN2OS
Molecular Weight394.93 g/mol
Exact Mass394.09
IUPAC Name5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1ccc(-c2csc3nc(-c4ccc(Cl)cc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C22H19ClN2OS/c1-22(2,3)15-8-4-13(5-9-15)17-12-27-21-18(17)20(26)24-19(25-21)14-6-10-16(23)11-7-14/h4-12H,1-3H3,(H,24,25,26)
InChIKeyJBMFLXQWNAWMMV-UHFFFAOYSA-N
XLogP6.27
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.93
LogP ≤ 56.27
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-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 28868602) is 5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one is CC(C)(C)c1ccc(-c2csc3nc(-c4ccc(Cl)cc4)[nH]c(=O)c23)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JBMFLXQWNAWMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2OS/c1-22(2,3)15-8-4-13(5-9-15)17-12-27-21-18(17)20(26)24-19(25-21)14-6-10-16(23)11-7-14/h4-12H,1-3H3,(H,24,25,26).
What are the key properties of 5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-tert-butylphenyl)-2-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 394.93 g/mol, XLogP of 6.27, 2 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-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28868602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).