5-(4-tert-butylphenyl)-2-(naphthalen-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one

C27H24N2OS — CID 28868176

IUPAC5-(4-tert-butylphenyl)-2-(naphthalen-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1ccc(-c2csc3nc(Cc4cccc5ccccc45)[nH]c(=O)c23)cc1
InChIInChI=1S/C27H24N2OS/c1-27(2,3)20-13-11-18(12-14-20)22-16-31-26-24(22)25(30)28-23(29-26)15-19-9-6-8-17-7-4-5-10-21(17)19/h4-14,16H,15H2,1-3H3,(H,28,29,30)
InChIKeyVCCJNPISXUFONR-UHFFFAOYSA-N
MW424.57 g/mol
LogP6.69
Rot. Bonds3

About 5-(4-tert-butylphenyl)-2-(naphthalen-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-tert-butylphenyl)-2-(naphthalen-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28868176) has the molecular formula C27H24N2OS and a molecular weight of 424.57 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-2-(naphthalen-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-2-(naphthalen-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28868176
Molecular FormulaC27H24N2OS
Molecular Weight424.57 g/mol
Exact Mass424.16
IUPAC Name5-(4-tert-butylphenyl)-2-(naphthalen-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1ccc(-c2csc3nc(Cc4cccc5ccccc45)[nH]c(=O)c23)cc1
InChIInChI=1S/C27H24N2OS/c1-27(2,3)20-13-11-18(12-14-20)22-16-31-26-24(22)25(30)28-23(29-26)15-19-9-6-8-17-7-4-5-10-21(17)19/h4-14,16H,15H2,1-3H3,(H,28,29,30)
InChIKeyVCCJNPISXUFONR-UHFFFAOYSA-N
XLogP6.69
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(4-tert-butylphenyl)-2-(naphthalen-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-2-(naphthalen-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-tert-butylphenyl)-2-(naphthalen-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 28868176) is 5-(4-tert-butylphenyl)-2-(naphthalen-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-tert-butylphenyl)-2-(naphthalen-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-tert-butylphenyl)-2-(naphthalen-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is CC(C)(C)c1ccc(-c2csc3nc(Cc4cccc5ccccc45)[nH]c(=O)c23)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-2-(naphthalen-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VCCJNPISXUFONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2OS/c1-27(2,3)20-13-11-18(12-14-20)22-16-31-26-24(22)25(30)28-23(29-26)15-19-9-6-8-17-7-4-5-10-21(17)19/h4-14,16H,15H2,1-3H3,(H,28,29,30).
What are the key properties of 5-(4-tert-butylphenyl)-2-(naphthalen-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-tert-butylphenyl)-2-(naphthalen-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 424.57 g/mol, XLogP of 6.69, 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-(naphthalen-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28868176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).