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

C26H28N2O2S — CID 28868416

IUPAC5-(4-tert-butylphenyl)-6-ethyl-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(Cc3ccc(OC)cc3)[nH]c(=O)c2c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H28N2O2S/c1-6-20-22(17-9-11-18(12-10-17)26(2,3)4)23-24(29)27-21(28-25(23)31-20)15-16-7-13-19(30-5)14-8-16/h7-14H,6,15H2,1-5H3,(H,27,28,29)
InChIKeyCAYWTRYTRJNIRB-UHFFFAOYSA-N
MW432.59 g/mol
LogP6.11
Rot. Bonds5

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

5-(4-tert-butylphenyl)-6-ethyl-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28868416) has the molecular formula C26H28N2O2S and a molecular weight of 432.59 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-6-ethyl-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-6-ethyl-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28868416
Molecular FormulaC26H28N2O2S
Molecular Weight432.59 g/mol
Exact Mass432.19
IUPAC Name5-(4-tert-butylphenyl)-6-ethyl-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(Cc3ccc(OC)cc3)[nH]c(=O)c2c1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H28N2O2S/c1-6-20-22(17-9-11-18(12-10-17)26(2,3)4)23-24(29)27-21(28-25(23)31-20)15-16-7-13-19(30-5)14-8-16/h7-14H,6,15H2,1-5H3,(H,27,28,29)
InChIKeyCAYWTRYTRJNIRB-UHFFFAOYSA-N
XLogP6.11
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-5-(4-chloro-3-methylphenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890552
5-(4-tert-butylphenyl)-2-(2-chlorophenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868539
6-ethyl-2-(2-methoxyethyl)-5-(3-methoxyphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868283
5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888480
5-(4-chloro-3-methylphenyl)-6-ethyl-2-(2-methoxyethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868288
5-(4-tert-butylphenyl)-2-[(3,4-dimethoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890007
5-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868373
5-(3,4-dichlorophenyl)-6-ethyl-2-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868484
6-ethyl-5-(3-methoxyphenyl)-2-propan-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868101
5-(4-chlorophenyl)-2-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889882
5-(4-chloro-3-methylphenyl)-2-[(4-chlorophenyl)methyl]-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890403
5-(2,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868395

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-6-ethyl-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-tert-butylphenyl)-6-ethyl-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 28868416) is 5-(4-tert-butylphenyl)-6-ethyl-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-tert-butylphenyl)-6-ethyl-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-tert-butylphenyl)-6-ethyl-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is CCc1sc2nc(Cc3ccc(OC)cc3)[nH]c(=O)c2c1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-6-ethyl-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is CAYWTRYTRJNIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O2S/c1-6-20-22(17-9-11-18(12-10-17)26(2,3)4)23-24(29)27-21(28-25(23)31-20)15-16-7-13-19(30-5)14-8-16/h7-14H,6,15H2,1-5H3,(H,27,28,29).
What are the key properties of 5-(4-tert-butylphenyl)-6-ethyl-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-tert-butylphenyl)-6-ethyl-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 432.59 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-6-ethyl-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28868416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).