dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

C22H16FN3O4S — CID 21009153

IUPACdimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc3scc(-c4ccc(F)cc4)c23)cc(C(=O)OC)c1
InChIInChI=1S/C22H16FN3O4S/c1-29-21(27)13-7-14(22(28)30-2)9-16(8-13)26-19-18-17(10-31-20(18)25-11-24-19)12-3-5-15(23)6-4-12/h3-11H,1-2H3,(H,24,25,26)
InChIKeyHMCCHFQJMZZADK-UHFFFAOYSA-N
MW437.45 g/mol
LogP4.81
Rot. Bonds5

About dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (PubChem CID 21009153) has the molecular formula C22H16FN3O4S and a molecular weight of 437.45 g/mol. Its IUPAC name is dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
PubChem CID21009153
Molecular FormulaC22H16FN3O4S
Molecular Weight437.45 g/mol
Exact Mass437.08
IUPAC Namedimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Nc2ncnc3scc(-c4ccc(F)cc4)c23)cc(C(=O)OC)c1
InChIInChI=1S/C22H16FN3O4S/c1-29-21(27)13-7-14(22(28)30-2)9-16(8-13)26-19-18-17(10-31-20(18)25-11-24-19)12-3-5-15(23)6-4-12/h3-11H,1-2H3,(H,24,25,26)
InChIKeyHMCCHFQJMZZADK-UHFFFAOYSA-N
XLogP4.81
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate 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

methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 20997970
5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid
CID 21009455
methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636003
2-[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 21009469
[4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]arsonic acid
CID 112501307
methyl 3-[[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethylamino]methyl]benzoate
CID 11662066
5-(3,4-dimethylphenyl)-N-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 7673774
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride
CID 44635770
5-(4-fluorophenyl)-N-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 1194680
5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1,3-dihydrobenzimidazol-2-one
CID 9332987
methyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21011894
methyl 4-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]butanoate
CID 9195748

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate (CID 21009153) is dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Nc2ncnc3scc(-c4ccc(F)cc4)c23)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
The InChIKey is HMCCHFQJMZZADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O4S/c1-29-21(27)13-7-14(22(28)30-2)9-16(8-13)26-19-18-17(10-31-20(18)25-11-24-19)12-3-5-15(23)6-4-12/h3-11H,1-2H3,(H,24,25,26).
What are the key properties of dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate has a molecular weight of 437.45 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 21009153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).