3-(2,2-difluoro-2-phenylethyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione

C18H18F2N2O3S — CID 155537687

IUPAC3-(2,2-difluoro-2-phenylethyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOCCn1c(=O)n(CC(F)(F)c2ccccc2)c(=O)c2c(C)csc21
InChIInChI=1S/C18H18F2N2O3S/c1-12-10-26-16-14(12)15(23)22(17(24)21(16)8-9-25-2)11-18(19,20)13-6-4-3-5-7-13/h3-7,10H,8-9,11H2,1-2H3
InChIKeyGYNMTGACYNLGAW-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.97
Rot. Bonds6

About 3-(2,2-difluoro-2-phenylethyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione

3-(2,2-difluoro-2-phenylethyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 155537687) has the molecular formula C18H18F2N2O3S and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-(2,2-difluoro-2-phenylethyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(2,2-difluoro-2-phenylethyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID155537687
Molecular FormulaC18H18F2N2O3S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name3-(2,2-difluoro-2-phenylethyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOCCn1c(=O)n(CC(F)(F)c2ccccc2)c(=O)c2c(C)csc21
InChIInChI=1S/C18H18F2N2O3S/c1-12-10-26-16-14(12)15(23)22(17(24)21(16)8-9-25-2)11-18(19,20)13-6-4-3-5-7-13/h3-7,10H,8-9,11H2,1-2H3
InChIKeyGYNMTGACYNLGAW-UHFFFAOYSA-N
XLogP2.97
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methoxyethyl)-5-methyl-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 146481151
5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 155537122
6-(imidazol-1-ylmethyl)-1-(2-methoxyethyl)-5-methyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 155542641
1-(2-methoxyethyl)-5-methyl-6-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122574962
methane;1,3,5-tris(2-methoxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 159573699
1-[(2-fluorophenyl)methyl]-3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829412
6-[1-hydroxy-1-(3-methylimidazol-4-yl)ethyl]-1-(2-methoxyethyl)-5-methyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 155568402
[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate
CID 118010974
2-[3-[(4-bromo-2-fluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]acetic acid
CID 10071161
1-(2-methoxyethyl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]benzimidazol-2-one
CID 10277233
tert-butyl-[(Z)-[3-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid
CID 122575268
N-(2,2-difluoro-2-phenylethyl)-3-methoxypropan-1-amine
CID 116788817

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoro-2-phenylethyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(2,2-difluoro-2-phenylethyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione (CID 155537687) is 3-(2,2-difluoro-2-phenylethyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(2,2-difluoro-2-phenylethyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(2,2-difluoro-2-phenylethyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione is COCCn1c(=O)n(CC(F)(F)c2ccccc2)c(=O)c2c(C)csc21.
What is the InChIKey of 3-(2,2-difluoro-2-phenylethyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is GYNMTGACYNLGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O3S/c1-12-10-26-16-14(12)15(23)22(17(24)21(16)8-9-25-2)11-18(19,20)13-6-4-3-5-7-13/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of 3-(2,2-difluoro-2-phenylethyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
3-(2,2-difluoro-2-phenylethyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 380.42 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoro-2-phenylethyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 155537687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).