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

C22H19N3O2S — CID 21011006

IUPACmethyl 2-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc2scc(-c3ccc(C)c(C)c3)c12
InChIInChI=1S/C22H19N3O2S/c1-13-8-9-15(10-14(13)2)17-11-28-21-19(17)20(23-12-24-21)25-18-7-5-4-6-16(18)22(26)27-3/h4-12H,1-3H3,(H,23,24,25)
InChIKeyXAYCXZVCBRWZGU-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.51
Rot. Bonds4

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

methyl 2-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate (PubChem CID 21011006) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is methyl 2-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
PubChem CID21011006
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Namemethyl 2-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ncnc2scc(-c3ccc(C)c(C)c3)c12
InChIInChI=1S/C22H19N3O2S/c1-13-8-9-15(10-14(13)2)17-11-28-21-19(17)20(23-12-24-21)25-18-7-5-4-6-16(18)22(26)27-3/h4-12H,1-3H3,(H,23,24,25)
InChIKeyXAYCXZVCBRWZGU-UHFFFAOYSA-N
XLogP5.51
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate 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 2-[[5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21011004
methyl 4-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636003
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
ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636009
5-(3,4-dimethylphenyl)-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635988
5-(3,4-dimethoxyphenyl)-N-(2-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010561
methyl 4-chloro-3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21011894
5-(3,4-dimethylphenyl)-N-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 7673774
5-(3,4-dimethoxyphenyl)-N-(2-propan-2-yloxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28695342
5-(3,4-dimethylphenyl)-N-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635985
5-(4-fluorophenyl)-N-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 1194680

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 2-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate (CID 21011006) is methyl 2-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate is COC(=O)c1ccccc1Nc1ncnc2scc(-c3ccc(C)c(C)c3)c12.
What is the InChIKey of methyl 2-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The InChIKey is XAYCXZVCBRWZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-13-8-9-15(10-14(13)2)17-11-28-21-19(17)20(23-12-24-21)25-18-7-5-4-6-16(18)22(26)27-3/h4-12H,1-3H3,(H,23,24,25).
What are the key properties of methyl 2-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
methyl 2-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate has a molecular weight of 389.48 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 21011006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).