1-(2-hydroxypropyl)-5-methyl-6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione

C25H23F3N2O5S — CID 178054802

IUPAC1-(2-hydroxypropyl)-5-methyl-6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ccc(OC(C)c3ccccc3)c(OC(F)(F)F)c2)sc2c1c(=O)[nH]c(=O)n2CC(C)O
InChIInChI=1S/C25H23F3N2O5S/c1-13(31)12-30-23-20(22(32)29-24(30)33)14(2)21(36-23)17-9-10-18(19(11-17)35-25(26,27)28)34-15(3)16-7-5-4-6-8-16/h4-11,13,15,31H,12H2,1-3H3,(H,29,32,33)
InChIKeySSEDUBHKMUAXQG-UHFFFAOYSA-N
MW520.53 g/mol
LogP5.15
Rot. Bonds7

About 1-(2-hydroxypropyl)-5-methyl-6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione

1-(2-hydroxypropyl)-5-methyl-6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 178054802) has the molecular formula C25H23F3N2O5S and a molecular weight of 520.53 g/mol. Its IUPAC name is 1-(2-hydroxypropyl)-5-methyl-6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-hydroxypropyl)-5-methyl-6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID178054802
Molecular FormulaC25H23F3N2O5S
Molecular Weight520.53 g/mol
Exact Mass520.13
IUPAC Name1-(2-hydroxypropyl)-5-methyl-6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ccc(OC(C)c3ccccc3)c(OC(F)(F)F)c2)sc2c1c(=O)[nH]c(=O)n2CC(C)O
InChIInChI=1S/C25H23F3N2O5S/c1-13(31)12-30-23-20(22(32)29-24(30)33)14(2)21(36-23)17-9-10-18(19(11-17)35-25(26,27)28)34-15(3)16-7-5-4-6-8-16/h4-11,13,15,31H,12H2,1-3H3,(H,29,32,33)
InChIKeySSEDUBHKMUAXQG-UHFFFAOYSA-N
XLogP5.15
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{5,6-dimethyl-2,4-dioxo-3-phenyl-1H,2H,3H,4H-thieno[2,3-d]pyrimidin-1-yl}acetamide
CID 15989050
3-(3-Hydroxypropyl)-1,5-dimethyl-6-[2-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 118863093
5-(1-hydroxy-3-methylbutyl)-3-(3-hydroxypropyl)-1-methyl-6-(3-(trifluoromethoxy)phenyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118863096
5-(4-chlorobenzyl)-3-(3-hydroxypropyl)-1-methyl-6-(3-(trifluoromethoxy)phenyl) thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118863119
3-(3-hydroxypropyl)-5-isopentyl-1-methyl-6-(3-(trifluoromethoxy)phenyl)thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118863130
3-(3-Hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 118863150
4-(4-Hydroxy-7-methyl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)-2-methoxyphenyl benzoate
CID 5156905
6-(1,3-benzodioxol-5-yl)-3-benzyl-5-methyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 167495676
2-Ethoxy-4-(7-methyl-4-oxo-1,2,3,4,5,6,7,8-octahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-2-yl)phenyl 4-fluorobenzoate
CID 3816379
5-(3,4-dimethoxyphenyl)-2-mercapto-3-phenylthieno[2,3-d]pyrimidin-4(3H)-one
CID 982954
ethyl 3-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2,4-dioxo-5-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 57394872
2-(3,4-dimethoxyphenyl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
CID 3623528

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxypropyl)-5-methyl-6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(2-hydroxypropyl)-5-methyl-6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 178054802) is 1-(2-hydroxypropyl)-5-methyl-6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-hydroxypropyl)-5-methyl-6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-hydroxypropyl)-5-methyl-6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(-c2ccc(OC(C)c3ccccc3)c(OC(F)(F)F)c2)sc2c1c(=O)[nH]c(=O)n2CC(C)O.
What is the InChIKey of 1-(2-hydroxypropyl)-5-methyl-6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is SSEDUBHKMUAXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O5S/c1-13(31)12-30-23-20(22(32)29-24(30)33)14(2)21(36-23)17-9-10-18(19(11-17)35-25(26,27)28)34-15(3)16-7-5-4-6-8-16/h4-11,13,15,31H,12H2,1-3H3,(H,29,32,33).
What are the key properties of 1-(2-hydroxypropyl)-5-methyl-6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
1-(2-hydroxypropyl)-5-methyl-6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 520.53 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxypropyl)-5-methyl-6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 178054802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).