2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

C22H20N2OS — CID 28890522

IUPAC2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1ccc(-c2csc3nc(Cc4ccccc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C22H20N2OS/c1-14(2)16-8-10-17(11-9-16)18-13-26-22-20(18)21(25)23-19(24-22)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H,23,24,25)
InChIKeyKDUVHOMKYYGWSM-UHFFFAOYSA-N
MW360.48 g/mol
LogP5.37
Rot. Bonds4

About 2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one

2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 28890522) has the molecular formula C22H20N2OS and a molecular weight of 360.48 g/mol. Its IUPAC name is 2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID28890522
Molecular FormulaC22H20N2OS
Molecular Weight360.48 g/mol
Exact Mass360.13
IUPAC Name2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCC(C)c1ccc(-c2csc3nc(Cc4ccccc4)[nH]c(=O)c23)cc1
InChIInChI=1S/C22H20N2OS/c1-14(2)16-8-10-17(11-9-16)18-13-26-22-20(18)21(25)23-19(24-22)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H,23,24,25)
InChIKeyKDUVHOMKYYGWSM-UHFFFAOYSA-N
XLogP5.37
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.48
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890377
5-(4-propan-2-ylphenyl)-2-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868463
2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669
2-[(4-benzylpyridin-1-ium-1-yl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8859723
2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 40517093
5-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868373
2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7576180
2-[[benzyl(methyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2468088
5-(4-ethylphenyl)-2-[(4-nitrophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888244
5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889653
5-(4-ethylphenyl)-2-[(2-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890107
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (3S)-3-phenylbutanoate
CID 7535943

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 28890522) is 2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is CC(C)c1ccc(-c2csc3nc(Cc4ccccc4)[nH]c(=O)c23)cc1.
What is the InChIKey of 2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is KDUVHOMKYYGWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS/c1-14(2)16-8-10-17(11-9-16)18-13-26-22-20(18)21(25)23-19(24-22)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H,23,24,25).
What are the key properties of 2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 360.48 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 28890522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).