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

C23H22N2OS2 — CID 40517093

IUPAC2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cccc(CSc2nc3scc(-c4ccc(C(C)C)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C23H22N2OS2/c1-14(2)17-7-9-18(10-8-17)19-13-27-22-20(19)21(26)24-23(25-22)28-12-16-6-4-5-15(3)11-16/h4-11,13-14H,12H2,1-3H3,(H,24,25,26)
InChIKeyXDJDMXGXYBLQQM-UHFFFAOYSA-N
MW406.58 g/mol
LogP6.38
Rot. Bonds5

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

2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 40517093) has the molecular formula C23H22N2OS2 and a molecular weight of 406.58 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID40517093
Molecular FormulaC23H22N2OS2
Molecular Weight406.58 g/mol
Exact Mass406.12
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1cccc(CSc2nc3scc(-c4ccc(C(C)C)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C23H22N2OS2/c1-14(2)17-7-9-18(10-8-17)19-13-27-22-20(19)21(26)24-23(25-22)28-12-16-6-4-5-15(3)11-16/h4-11,13-14H,12H2,1-3H3,(H,24,25,26)
InChIKeyXDJDMXGXYBLQQM-UHFFFAOYSA-N
XLogP6.38
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.58
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3,4-dichlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 2075669
2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7576180
2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890522
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7171575
2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890377
N-(4-chloro-2-methylphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 40915094
2-[2-(3-methylphenoxy)ethylsulfanyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7575500
2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 40915156
5-(4-propan-2-ylphenyl)-2-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868463
5-(4-ethylphenyl)-2-(3-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888109
2-[[5-(4-ethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899485
4-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]benzoate
CID 7575504

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 40517093) is 2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1cccc(CSc2nc3scc(-c4ccc(C(C)C)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is XDJDMXGXYBLQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2OS2/c1-14(2)17-7-9-18(10-8-17)19-13-27-22-20(19)21(26)24-23(25-22)28-12-16-6-4-5-15(3)11-16/h4-11,13-14H,12H2,1-3H3,(H,24,25,26).
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 406.58 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40517093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).