2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

C21H18N2OS2 — CID 7171575

IUPAC2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C)c(CSc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C21H18N2OS2/c1-13-8-9-14(2)16(10-13)11-26-21-22-19(24)18-17(12-25-20(18)23-21)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,22,23,24)
InChIKeyMDKFBGLIEXQPMH-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.56
Rot. Bonds4

About 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 7171575) has the molecular formula C21H18N2OS2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID7171575
Molecular FormulaC21H18N2OS2
Molecular Weight378.52 g/mol
Exact Mass378.09
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(C)c(CSc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C21H18N2OS2/c1-13-8-9-14(2)16(10-13)11-26-21-22-19(24)18-17(12-25-20(18)23-21)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,22,23,24)
InChIKeyMDKFBGLIEXQPMH-UHFFFAOYSA-N
XLogP5.56
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 2086630
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 2075669
2-[2-(3-methylphenoxy)ethylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575500
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485
2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 40517093
4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7575504
2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 1411934
N-carbamoyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2075806
(2,4-dimethylphenyl)methyl-methyl-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium
CID 8784734
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861484
6-methyl-2-[(2-methylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575464
3-[[5-(2,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanoic acid
CID 28900696

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 7171575) is 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(C)c(CSc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MDKFBGLIEXQPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS2/c1-13-8-9-14(2)16(10-13)11-26-21-22-19(24)18-17(12-25-20(18)23-21)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,22,23,24).
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 378.52 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7171575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).