2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

C12H9ClN2OS2 — CID 4962319

IUPAC2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(CCl)[nH]c(=O)c23)s1
InChIInChI=1S/C12H9ClN2OS2/c1-6-2-3-8(18-6)7-5-17-12-10(7)11(16)14-9(4-13)15-12/h2-3,5H,4H2,1H3,(H,14,15,16)
InChIKeyJTKPZOCKZCLZAU-UHFFFAOYSA-N
MW296.80 g/mol
LogP3.76
Rot. Bonds2

About 2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one

2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 4962319) has the molecular formula C12H9ClN2OS2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID4962319
Molecular FormulaC12H9ClN2OS2
Molecular Weight296.80 g/mol
Exact Mass295.98
IUPAC Name2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3nc(CCl)[nH]c(=O)c23)s1
InChIInChI=1S/C12H9ClN2OS2/c1-6-2-3-8(18-6)7-5-17-12-10(7)11(16)14-9(4-13)15-12/h2-3,5H,4H2,1H3,(H,14,15,16)
InChIKeyJTKPZOCKZCLZAU-UHFFFAOYSA-N
XLogP3.76
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(5-methylthiophen-2-yl)-2-(phenoxymethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 60528151
2-(azocan-1-ylmethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784587
2-(chloromethyl)-5-(2,4-dimethylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28830645
2-[[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784534
2-[(4-acetylpiperazin-1-ium-1-yl)methyl]-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784528
5-(2-bromophenyl)-2-(chloromethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 29078980
N-[(4-chlorophenyl)methyl]-N-ethyl-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide
CID 167757169
2-(chloromethyl)-5-naphthalen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82064982
5-(5-methylthiophen-2-yl)-2-(thieno[3,2-d]pyrimidin-4-ylsulfanylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 24559064
5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 4963645
N-ethyl-N-[(3-methylphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide
CID 167977571
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-[5-(5-methylthiophen-2-yl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]acetamide
CID 167873148

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one (CID 4962319) is 2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3nc(CCl)[nH]c(=O)c23)s1.
What is the InChIKey of 2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is JTKPZOCKZCLZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2OS2/c1-6-2-3-8(18-6)7-5-17-12-10(7)11(16)14-9(4-13)15-12/h2-3,5H,4H2,1H3,(H,14,15,16).
What are the key properties of 2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one?
2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 296.80 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4962319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).