ethyl 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetate

C26H23F3N2O7S3 — CID 23282535

IUPACethyl 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(C)c(-c3ccc(OS(=O)(=O)C(F)(F)F)cc3)sc2n(Cc2ccccc2SC)c1=O
InChIInChI=1S/C26H23F3N2O7S3/c1-4-37-20(32)14-30-23(33)21-15(2)22(16-9-11-18(12-10-16)38-41(35,36)26(27,28)29)40-24(21)31(25(30)34)13-17-7-5-6-8-19(17)39-3/h5-12H,4,13-14H2,1-3H3
InChIKeyHSAXSUHDQNWYTI-UHFFFAOYSA-N
MW628.67 g/mol
LogP4.76
Rot. Bonds9

About ethyl 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetate

ethyl 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetate (PubChem CID 23282535) has the molecular formula C26H23F3N2O7S3 and a molecular weight of 628.67 g/mol. Its IUPAC name is ethyl 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetate
PubChem CID23282535
Molecular FormulaC26H23F3N2O7S3
Molecular Weight628.67 g/mol
Exact Mass628.06
IUPAC Nameethyl 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(C)c(-c3ccc(OS(=O)(=O)C(F)(F)F)cc3)sc2n(Cc2ccccc2SC)c1=O
InChIInChI=1S/C26H23F3N2O7S3/c1-4-37-20(32)14-30-23(33)21-15(2)22(16-9-11-18(12-10-16)38-41(35,36)26(27,28)29)40-24(21)31(25(30)34)13-17-7-5-6-8-19(17)39-3/h5-12H,4,13-14H2,1-3H3
InChIKeyHSAXSUHDQNWYTI-UHFFFAOYSA-N
XLogP4.76
TPSA113.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.67
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze ethyl 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetate?
The IUPAC name of ethyl 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetate (CID 23282535) is ethyl 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetate is CCOC(=O)Cn1c(=O)c2c(C)c(-c3ccc(OS(=O)(=O)C(F)(F)F)cc3)sc2n(Cc2ccccc2SC)c1=O.
What is the InChIKey of ethyl 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetate?
The InChIKey is HSAXSUHDQNWYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O7S3/c1-4-37-20(32)14-30-23(33)21-15(2)22(16-9-11-18(12-10-16)38-41(35,36)26(27,28)29)40-24(21)31(25(30)34)13-17-7-5-6-8-19(17)39-3/h5-12H,4,13-14H2,1-3H3.
What are the key properties of ethyl 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetate?
ethyl 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetate has a molecular weight of 628.67 g/mol, XLogP of 4.76, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-methyl-1-[(2-methylsulfanylphenyl)methyl]-2,4-dioxo-6-[4-(trifluoromethylsulfonyloxy)phenyl]thieno[2,3-d]pyrimidin-3-yl]acetate is sourced from PubChem (CID 23282535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).