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

C17H11ClN2OS — CID 82064982

IUPAC2-(chloromethyl)-5-naphthalen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCl)nc2scc(-c3ccc4ccccc4c3)c12
InChIInChI=1S/C17H11ClN2OS/c18-8-14-19-16(21)15-13(9-22-17(15)20-14)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,9H,8H2,(H,19,20,21)
InChIKeyYBJSXWDWNMSNAA-UHFFFAOYSA-N
MW326.81 g/mol
LogP4.54
Rot. Bonds2

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

2-(chloromethyl)-5-naphthalen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 82064982) has the molecular formula C17H11ClN2OS and a molecular weight of 326.81 g/mol. Its IUPAC name is 2-(chloromethyl)-5-naphthalen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-naphthalen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID82064982
Molecular FormulaC17H11ClN2OS
Molecular Weight326.81 g/mol
Exact Mass326.03
IUPAC Name2-(chloromethyl)-5-naphthalen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCl)nc2scc(-c3ccc4ccccc4c3)c12
InChIInChI=1S/C17H11ClN2OS/c18-8-14-19-16(21)15-13(9-22-17(15)20-14)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,9H,8H2,(H,19,20,21)
InChIKeyYBJSXWDWNMSNAA-UHFFFAOYSA-N
XLogP4.54
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-bromophenyl)-2-(chloromethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 29078980
2-(chloromethyl)-5-(5-methylthiophen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 4962319
2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669
5-(3,4-dimethylphenyl)-2-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868432
2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890522
5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889653
2-(2-chlorophenyl)-5-(3,4-dichlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868545
2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 852970
5-(4-tert-butylphenyl)-2-(naphthalen-1-ylmethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868176
2-[(4-chlorophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890342
5-(4-propan-2-ylphenyl)-2-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868463
N-(1-naphthalen-2-ylethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 112762272

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-naphthalen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(chloromethyl)-5-naphthalen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one (CID 82064982) is 2-(chloromethyl)-5-naphthalen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-naphthalen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(chloromethyl)-5-naphthalen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is O=c1[nH]c(CCl)nc2scc(-c3ccc4ccccc4c3)c12.
What is the InChIKey of 2-(chloromethyl)-5-naphthalen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YBJSXWDWNMSNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2OS/c18-8-14-19-16(21)15-13(9-22-17(15)20-14)12-6-5-10-3-1-2-4-11(10)7-12/h1-7,9H,8H2,(H,19,20,21).
What are the key properties of 2-(chloromethyl)-5-naphthalen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one?
2-(chloromethyl)-5-naphthalen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 326.81 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-naphthalen-2-yl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 82064982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).