1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione

C28H22F2N2O4S — CID 10875022

IUPAC1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2sc3c(c2C)c(=O)n(-c2ccc(OC)cc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C28H22F2N2O4S/c1-16-24-26(33)32(18-9-13-20(36-3)14-10-18)28(34)31(15-21-22(29)5-4-6-23(21)30)27(24)37-25(16)17-7-11-19(35-2)12-8-17/h4-14H,15H2,1-3H3
InChIKeyMKNSFCZMDZBISS-UHFFFAOYSA-N
MW520.56 g/mol
LogP5.53
Rot. Bonds6

About 1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione

1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 10875022) has the molecular formula C28H22F2N2O4S and a molecular weight of 520.56 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
PubChem CID10875022
Molecular FormulaC28H22F2N2O4S
Molecular Weight520.56 g/mol
Exact Mass520.13
IUPAC Name1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2sc3c(c2C)c(=O)n(-c2ccc(OC)cc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIInChI=1S/C28H22F2N2O4S/c1-16-24-26(33)32(18-9-13-20(36-3)14-10-18)28(34)31(15-21-22(29)5-4-6-23(21)30)27(24)37-25(16)17-7-11-19(35-2)12-8-17/h4-14H,15H2,1-3H3
InChIKeyMKNSFCZMDZBISS-UHFFFAOYSA-N
XLogP5.53
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 11134824
5-[(benzylamino)methyl]-1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 10952459
1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)-6-[4-(2-oxobutyl)phenyl]-5-propylthieno[2,3-d]pyrimidine-2,4-dione
CID 161451222
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-ethyl-3-(6-methoxypyridazin-3-yl)-6-(4-methylphenyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 168952945
1-[(2,6-difluorophenyl)methyl]-5-methyl-6-(4-nitrophenyl)-3-[6-(2-oxopiperidin-1-yl)-2-pyridinyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 155674054
[1-[(2,6-difluorophenyl)methyl]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-dimethylazanium
CID 173149936
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methylsulfonyl-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 175331185
5-(bromomethyl)-1-[(2,6-difluorophenyl)methyl]-3-(4-methylsulfonylphenyl)-6-(4-nitrophenyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 155664333
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
methyl (Z)-4-[1-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-6-phenylthieno[2,3-d]pyrimidin-3-yl]-4-iminobut-2-enimidate
CID 165401798
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione (CID 10875022) is 1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(-c2sc3c(c2C)c(=O)n(-c2ccc(OC)cc2)c(=O)n3Cc2c(F)cccc2F)cc1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is MKNSFCZMDZBISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N2O4S/c1-16-24-26(33)32(18-9-13-20(36-3)14-10-18)28(34)31(15-21-22(29)5-4-6-23(21)30)27(24)37-25(16)17-7-11-19(35-2)12-8-17/h4-14H,15H2,1-3H3.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione?
1-[(2,6-difluorophenyl)methyl]-3,6-bis(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 520.56 g/mol, XLogP of 5.53, 6 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]-3,6-bis(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 10875022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).