3-[2-(2,4-dichlorophenoxy)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

C16H14Cl2N2O2S — CID 7629900

IUPAC3-[2-(2,4-dichlorophenoxy)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CCOc3ccc(Cl)cc3Cl)c(=O)c2c1C
InChIInChI=1S/C16H14Cl2N2O2S/c1-9-10(2)23-15-14(9)16(21)20(8-19-15)5-6-22-13-4-3-11(17)7-12(13)18/h3-4,7-8H,5-6H2,1-2H3
InChIKeyXHLDLIMTYDTNKO-UHFFFAOYSA-N
MW369.27 g/mol
LogP4.46
Rot. Bonds4

About 3-[2-(2,4-dichlorophenoxy)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one

3-[2-(2,4-dichlorophenoxy)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 7629900) has the molecular formula C16H14Cl2N2O2S and a molecular weight of 369.27 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenoxy)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenoxy)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID7629900
Molecular FormulaC16H14Cl2N2O2S
Molecular Weight369.27 g/mol
Exact Mass368.02
IUPAC Name3-[2-(2,4-dichlorophenoxy)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(CCOc3ccc(Cl)cc3Cl)c(=O)c2c1C
InChIInChI=1S/C16H14Cl2N2O2S/c1-9-10(2)23-15-14(9)16(21)20(8-19-15)5-6-22-13-4-3-11(17)7-12(13)18/h3-4,7-8H,5-6H2,1-2H3
InChIKeyXHLDLIMTYDTNKO-UHFFFAOYSA-N
XLogP4.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2S)-3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 26009764
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
5,6-dimethyl-3-(2-naphthalen-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one
CID 46409402
2-(3-chlorophenoxy)ethyl 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 31208621
5,6-dimethyl-3-[4-(4-methylphenoxy)butyl]thieno[2,3-d]pyrimidin-4-one
CID 7731373
3-[3-(dimethylamino)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 19245042
N-(5-chloro-2-methoxyphenyl)-2-[[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide
CID 3436409
3-[[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 9353654
N-[1-(4-chlorophenyl)ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16618937
2-(4-chlorophenyl)sulfanylethyl 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 8603271
3-[(4-ethylphenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 734927
N-[2-(2-chlorophenoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 30292543

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(2,4-dichlorophenoxy)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one (CID 7629900) is 3-[2-(2,4-dichlorophenoxy)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2,4-dichlorophenoxy)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2,4-dichlorophenoxy)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(CCOc3ccc(Cl)cc3Cl)c(=O)c2c1C.
What is the InChIKey of 3-[2-(2,4-dichlorophenoxy)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is XHLDLIMTYDTNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O2S/c1-9-10(2)23-15-14(9)16(21)20(8-19-15)5-6-22-13-4-3-11(17)7-12(13)18/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 3-[2-(2,4-dichlorophenoxy)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one?
3-[2-(2,4-dichlorophenoxy)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 369.27 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenoxy)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 7629900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).