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

C25H20F2N4O3S — CID 165401798

IUPACmethyl (Z)-4-[1-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-6-phenylthieno[2,3-d]pyrimidin-3-yl]-4-iminobut-2-enimidate
SMILES[H]/N=C(/C=C\C(=N\[H])n1c(=O)c2c(C)c(-c3ccccc3)sc2n(Cc2c(F)cccc2F)c1=O)OC
InChIInChI=1S/C25H20F2N4O3S/c1-14-21-23(32)31(19(28)11-12-20(29)34-2)25(33)30(13-16-17(26)9-6-10-18(16)27)24(21)35-22(14)15-7-4-3-5-8-15/h3-12,28-29H,13H2,1-2H3/b12-11-,28-19-,29-20-
InChIKeyGVPSTBOHGJFIQL-JHUXRVLUSA-N
MW494.52 g/mol
LogP4.53
Rot. Bonds5

About 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

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 (PubChem CID 165401798) has the molecular formula C25H20F2N4O3S and a molecular weight of 494.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (Z)-4-[1-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-6-phenylthieno[2,3-d]pyrimidin-3-yl]-4-iminobut-2-enimidate
PubChem CID165401798
Molecular FormulaC25H20F2N4O3S
Molecular Weight494.52 g/mol
Exact Mass494.12
IUPAC Namemethyl (Z)-4-[1-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxo-6-phenylthieno[2,3-d]pyrimidin-3-yl]-4-iminobut-2-enimidate
SMILES[H]/N=C(/C=C\C(=N\[H])n1c(=O)c2c(C)c(-c3ccccc3)sc2n(Cc2c(F)cccc2F)c1=O)OC
InChIInChI=1S/C25H20F2N4O3S/c1-14-21-23(32)31(19(28)11-12-20(29)34-2)25(33)30(13-16-17(26)9-6-10-18(16)27)24(21)35-22(14)15-7-4-3-5-8-15/h3-12,28-29H,13H2,1-2H3/b12-11-,28-19-,29-20-
InChIKeyGVPSTBOHGJFIQL-JHUXRVLUSA-N
XLogP4.53
TPSA100.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 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
3-cyclohexyl-1-[(2,6-difluorophenyl)methyl]-6-(4-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 11134824
1-[2-[1-[(2,6-difluorophenyl)methyl]-3-(6-methoxypyridazin-3-yl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 165401814
1-[4-[3-[[(1E,5Z,7Z)-cycloocta-1,5,7-trien-1-yl]methyl]-1-[(2,6-difluorophenyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 142927568
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]-6-[4-(methoxycarbamoylamino)phenyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-5-yl]methyl-dimethylazanium
CID 173149936
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
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
5-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]thiophene-2-carboxylic acid
CID 175331166
1-[4-[5-(chloromethyl)-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-pyridin-2-ylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 59000907
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
1-[(2,6-difluorophenyl)methyl]-3-(4-methoxyphenyl)-6-[4-(2-oxobutyl)phenyl]-5-propylthieno[2,3-d]pyrimidine-2,4-dione
CID 161451222

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(/C=C\C(=N\[H])n1c(=O)c2c(C)c(-c3ccccc3)sc2n(Cc2c(F)cccc2F)c1=O)OC.
What is the InChIKey of 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?
The InChIKey is GVPSTBOHGJFIQL-JHUXRVLUSA-N. The full InChI is InChI=1S/C25H20F2N4O3S/c1-14-21-23(32)31(19(28)11-12-20(29)34-2)25(33)30(13-16-17(26)9-6-10-18(16)27)24(21)35-22(14)15-7-4-3-5-8-15/h3-12,28-29H,13H2,1-2H3/b12-11-,28-19-,29-20-.
What are the key properties of 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?
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 has a molecular weight of 494.52 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165401798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).