methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate

C20H14FN3O2S — CID 20997970

IUPACmethyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C20H14FN3O2S/c1-26-20(25)13-3-2-4-15(9-13)24-18-17-16(10-27-19(17)23-11-22-18)12-5-7-14(21)8-6-12/h2-11H,1H3,(H,22,23,24)
InChIKeyPDHLVLFFNSLVMZ-UHFFFAOYSA-N
MW379.42 g/mol
LogP5.03
Rot. Bonds4

About methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate

methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate (PubChem CID 20997970) has the molecular formula C20H14FN3O2S and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
PubChem CID20997970
Molecular FormulaC20H14FN3O2S
Molecular Weight379.42 g/mol
Exact Mass379.08
IUPAC Namemethyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncnc3scc(-c4ccc(F)cc4)c23)c1
InChIInChI=1S/C20H14FN3O2S/c1-26-20(25)13-3-2-4-15(9-13)24-18-17-16(10-27-19(17)23-11-22-18)12-5-7-14(21)8-6-12/h2-11H,1H3,(H,22,23,24)
InChIKeyPDHLVLFFNSLVMZ-UHFFFAOYSA-N
XLogP5.03
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.42
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 21009153
propan-2-yl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21012634
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride
CID 44635770
methyl 3-[[2-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]ethylamino]methyl]benzoate
CID 11662066
3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 20997842
ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636009
N-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 21011857
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenol
CID 21009753
methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636003
methyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21011894
N-[3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 21011861
5-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylic acid
CID 21009455

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate (CID 20997970) is methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2ncnc3scc(-c4ccc(F)cc4)c23)c1.
What is the InChIKey of methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The InChIKey is PDHLVLFFNSLVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2S/c1-26-20(25)13-3-2-4-15(9-13)24-18-17-16(10-27-19(17)23-11-22-18)12-5-7-14(21)8-6-12/h2-11H,1H3,(H,22,23,24).
What are the key properties of methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate has a molecular weight of 379.42 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 20997970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).