5-(3,4-dimethylphenyl)-2-(3-hydroxypropylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one

C18H20N2O2S2 — CID 112778487

IUPAC5-(3,4-dimethylphenyl)-2-(3-hydroxypropylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(SCCCO)n(C)c(=O)c23)cc1C
InChIInChI=1S/C18H20N2O2S2/c1-11-5-6-13(9-12(11)2)14-10-24-16-15(14)17(22)20(3)18(19-16)23-8-4-7-21/h5-6,9-10,21H,4,7-8H2,1-3H3
InChIKeyLJRMZAQIQRHAQK-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.75
Rot. Bonds5

About 5-(3,4-dimethylphenyl)-2-(3-hydroxypropylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one

5-(3,4-dimethylphenyl)-2-(3-hydroxypropylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one (PubChem CID 112778487) has the molecular formula C18H20N2O2S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-2-(3-hydroxypropylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-2-(3-hydroxypropylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one
PubChem CID112778487
Molecular FormulaC18H20N2O2S2
Molecular Weight360.50 g/mol
Exact Mass360.10
IUPAC Name5-(3,4-dimethylphenyl)-2-(3-hydroxypropylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(SCCCO)n(C)c(=O)c23)cc1C
InChIInChI=1S/C18H20N2O2S2/c1-11-5-6-13(9-12(11)2)14-10-24-16-15(14)17(22)20(3)18(19-16)23-8-4-7-21/h5-6,9-10,21H,4,7-8H2,1-3H3
InChIKeyLJRMZAQIQRHAQK-UHFFFAOYSA-N
XLogP3.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3,4-dimethylphenyl)-2-(2-ethoxyethylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one
CID 112778488
propan-2-yl 2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 7974020
2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-ethylacetamide
CID 41297862
5-(3,4-dimethylphenyl)-2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
CID 43046231
2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 41297871
(2R)-2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 8988383
3-methyl-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 16570333
2-(3-hydroxypropylsulfanyl)-3,6-dimethylquinazolin-4-one
CID 111127184
2-[5-(3,4-dimethylphenyl)-3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 46788064
3-[2-(3-methyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylethyl]-1,3-benzoxazol-2-one
CID 33287086
3-[5-(3,4-dimethylphenyl)-4-oxo-2-propan-2-ylthieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28899852
5-(4-fluorophenyl)-3-methyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 1139851

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-2-(3-hydroxypropylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3,4-dimethylphenyl)-2-(3-hydroxypropylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one (CID 112778487) is 5-(3,4-dimethylphenyl)-2-(3-hydroxypropylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-2-(3-hydroxypropylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3,4-dimethylphenyl)-2-(3-hydroxypropylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3nc(SCCCO)n(C)c(=O)c23)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-2-(3-hydroxypropylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is LJRMZAQIQRHAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S2/c1-11-5-6-13(9-12(11)2)14-10-24-16-15(14)17(22)20(3)18(19-16)23-8-4-7-21/h5-6,9-10,21H,4,7-8H2,1-3H3.
What are the key properties of 5-(3,4-dimethylphenyl)-2-(3-hydroxypropylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one?
5-(3,4-dimethylphenyl)-2-(3-hydroxypropylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 360.50 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-2-(3-hydroxypropylsulfanyl)-3-methylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 112778487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).