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

C23H22ClN3O2S — CID 44636009

IUPACethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(Nc2ncnc3scc(-c4ccc(C)c(C)c4)c23)c1.Cl
InChIInChI=1S/C23H21N3O2S.ClH/c1-4-28-23(27)17-6-5-7-18(11-17)26-21-20-19(12-29-22(20)25-13-24-21)16-9-8-14(2)15(3)10-16;/h5-13H,4H2,1-3H3,(H,24,25,26);1H
InChIKeyMTYUDWIRBMYMEX-UHFFFAOYSA-N
MW439.97 g/mol
LogP6.32
Rot. Bonds5

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

ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride (PubChem CID 44636009) has the molecular formula C23H22ClN3O2S and a molecular weight of 439.97 g/mol. Its IUPAC name is ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
PubChem CID44636009
Molecular FormulaC23H22ClN3O2S
Molecular Weight439.97 g/mol
Exact Mass439.11
IUPAC Nameethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(Nc2ncnc3scc(-c4ccc(C)c(C)c4)c23)c1.Cl
InChIInChI=1S/C23H21N3O2S.ClH/c1-4-28-23(27)17-6-5-7-18(11-17)26-21-20-19(12-29-22(20)25-13-24-21)16-9-8-14(2)15(3)10-16;/h5-13H,4H2,1-3H3,(H,24,25,26);1H
InChIKeyMTYUDWIRBMYMEX-UHFFFAOYSA-N
XLogP6.32
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.97
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636003
5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635991
5-(3,4-dimethylphenyl)-N-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635985
methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 20997970
5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 7636559
5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635988
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid;hydrochloride
CID 44635770
propan-2-yl 3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21012634
methyl 2-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21011006
5-(3,4-dimethylphenyl)-N-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 7673774
3-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 20997842
N-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 21011857

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride?
The IUPAC name of ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride (CID 44636009) is ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride.
What is the SMILES notation for ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride?
The canonical SMILES for ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride is CCOC(=O)c1cccc(Nc2ncnc3scc(-c4ccc(C)c(C)c4)c23)c1.Cl.
What is the InChIKey of ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride?
The InChIKey is MTYUDWIRBMYMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S.ClH/c1-4-28-23(27)17-6-5-7-18(11-17)26-21-20-19(12-29-22(20)25-13-24-21)16-9-8-14(2)15(3)10-16;/h5-13H,4H2,1-3H3,(H,24,25,26);1H.
What are the key properties of ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride?
ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride has a molecular weight of 439.97 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride is sourced from PubChem (CID 44636009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).