1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)-6-[4-(2-oxobutyl)phenyl]-5-propylthieno[2,3-d]pyrimidine-2,4-dione

C33H30F2N2O4S — CID 161451222

IUPAC1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)-6-[4-(2-oxobutyl)phenyl]-5-propylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCCCc1c(-c2ccc(CC(=O)CC)cc2)sc2c1c(=O)n(-c1ccc(OC)cc1)c(=O)n2Cc1c(F)cccc1F
InChIInChI=1S/C33H30F2N2O4S/c1-4-7-25-29-31(39)37(22-14-16-24(41-3)17-15-22)33(40)36(19-26-27(34)8-6-9-28(26)35)32(29)42-30(25)21-12-10-20(11-13-21)18-23(38)5-2/h6,8-17H,4-5,7,18-19H2,1-3H3
InChIKeyWAOBMGUFSYSWRS-UHFFFAOYSA-N
MW588.68 g/mol
LogP6.69
Rot. Bonds10

About 1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)-6-[4-(2-oxobutyl)phenyl]-5-propylthieno[2,3-d]pyrimidine-2,4-dione

1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)-6-[4-(2-oxobutyl)phenyl]-5-propylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 161451222) has the molecular formula C33H30F2N2O4S and a molecular weight of 588.68 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)-6-[4-(2-oxobutyl)phenyl]-5-propylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)-6-[4-(2-oxobutyl)phenyl]-5-propylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID161451222
Molecular FormulaC33H30F2N2O4S
Molecular Weight588.68 g/mol
Exact Mass588.19
IUPAC Name1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)-6-[4-(2-oxobutyl)phenyl]-5-propylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCCCc1c(-c2ccc(CC(=O)CC)cc2)sc2c1c(=O)n(-c1ccc(OC)cc1)c(=O)n2Cc1c(F)cccc1F
InChIInChI=1S/C33H30F2N2O4S/c1-4-7-25-29-31(39)37(22-14-16-24(41-3)17-15-22)33(40)36(19-26-27(34)8-6-9-28(26)35)32(29)42-30(25)21-12-10-20(11-13-21)18-23(38)5-2/h6,8-17H,4-5,7,18-19H2,1-3H3
InChIKeyWAOBMGUFSYSWRS-UHFFFAOYSA-N
XLogP6.69
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.68
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)-6-[4-(2-oxobutyl)phenyl]-5-propylthieno[2,3-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 10875022
1-[(2,6-difluorophenyl)methyl]-5-[[1-methoxypropan-2-yl(methyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 147857762
5-[(benzylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 10952459
5-[[(5-acetyl-2-pyridinyl)methyl-methylamino]methyl]-1-[(2,6-difluorophenyl)methyl]-6-[4-(2-oxobutyl)phenyl]-3-phenylthieno[2,3-d]pyrimidine-2,4-dione
CID 160889913
1-[(2,6-difluorophenyl)methyl]-5-[[2-methoxyethyl(methyl)amino]methyl]-3-(1-methylimidazol-2-yl)-6-[4-(2-oxobutyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 146831840
1-[(2-chloro-6-fluorophenyl)methyl]-6-(4-methoxyphenyl)-3-phenyl-5-[(2-phenylethylamino)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 70180512
1-[(2,6-difluorophenyl)methyl]-5-[[2-ethoxyethyl(methyl)amino]methyl]-6-[4-(2-oxobutyl)phenyl]-3-pyridin-2-ylthieno[2,3-d]pyrimidine-2,4-dione
CID 147137757
1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]-3-(6-methoxypyridazin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 149413023
N-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-3-(3-methoxyphenyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-N-methylpropanamide
CID 10897903
1-[(2,6-difluorophenyl)methyl]-5-ethyl-3-(6-methoxypyridazin-3-yl)-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 168952945
3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 11134824
1-[(2,6-difluorophenyl)methyl]-3-(2-hydroxy-2-methylpropyl)-5-[[2-methoxyethyl(methyl)amino]methyl]-6-[4-(3-methoxy-2-oxopropyl)phenyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 146891175

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)-6-[4-(2-oxobutyl)phenyl]-5-propylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)-6-[4-(2-oxobutyl)phenyl]-5-propylthieno[2,3-d]pyrimidine-2,4-dione (CID 161451222) is 1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)-6-[4-(2-oxobutyl)phenyl]-5-propylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)-6-[4-(2-oxobutyl)phenyl]-5-propylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)-6-[4-(2-oxobutyl)phenyl]-5-propylthieno[2,3-d]pyrimidine-2,4-dione is CCCc1c(-c2ccc(CC(=O)CC)cc2)sc2c1c(=O)n(-c1ccc(OC)cc1)c(=O)n2Cc1c(F)cccc1F.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)-6-[4-(2-oxobutyl)phenyl]-5-propylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is WAOBMGUFSYSWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N2O4S/c1-4-7-25-29-31(39)37(22-14-16-24(41-3)17-15-22)33(40)36(19-26-27(34)8-6-9-28(26)35)32(29)42-30(25)21-12-10-20(11-13-21)18-23(38)5-2/h6,8-17H,4-5,7,18-19H2,1-3H3.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)-6-[4-(2-oxobutyl)phenyl]-5-propylthieno[2,3-d]pyrimidine-2,4-dione?
1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)-6-[4-(2-oxobutyl)phenyl]-5-propylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 588.68 g/mol, XLogP of 6.69, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)-6-[4-(2-oxobutyl)phenyl]-5-propylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 161451222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).