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

C22H20ClN3O2S — CID 44636003

IUPACmethyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Nc2ncnc3scc(-c4ccc(C)c(C)c4)c23)cc1.Cl
InChIInChI=1S/C22H19N3O2S.ClH/c1-13-4-5-16(10-14(13)2)18-11-28-21-19(18)20(23-12-24-21)25-17-8-6-15(7-9-17)22(26)27-3;/h4-12H,1-3H3,(H,23,24,25);1H
InChIKeyHBSHSOYWFXMLLG-UHFFFAOYSA-N
MW425.94 g/mol
LogP5.93
Rot. Bonds4

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

methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride (PubChem CID 44636003) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
PubChem CID44636003
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Namemethyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Nc2ncnc3scc(-c4ccc(C)c(C)c4)c23)cc1.Cl
InChIInChI=1S/C22H19N3O2S.ClH/c1-13-4-5-16(10-14(13)2)18-11-28-21-19(18)20(23-12-24-21)25-17-8-6-15(7-9-17)22(26)27-3;/h4-12H,1-3H3,(H,23,24,25);1H
InChIKeyHBSHSOYWFXMLLG-UHFFFAOYSA-N
XLogP5.93
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.94
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635988
5-(3,4-dimethylphenyl)-N-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635985
5-(3,4-dimethylphenyl)-N-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 7673774
5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635991
ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636009
methyl 2-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21011006
5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 7636559
1-[4-[[5-(3,4-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone
CID 21009523
dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 21009153
methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 20997970
N-(2,5-dimethoxyphenyl)-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011399
4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-methylphenol
CID 21010234

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride?
The IUPAC name of methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride (CID 44636003) is methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride is COC(=O)c1ccc(Nc2ncnc3scc(-c4ccc(C)c(C)c4)c23)cc1.Cl.
What is the InChIKey of methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride?
The InChIKey is HBSHSOYWFXMLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S.ClH/c1-13-4-5-16(10-14(13)2)18-11-28-21-19(18)20(23-12-24-21)25-17-8-6-15(7-9-17)22(26)27-3;/h4-12H,1-3H3,(H,23,24,25);1H.
What are the key properties of methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride?
methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride has a molecular weight of 425.94 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride is sourced from PubChem (CID 44636003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).