propyl 4-[[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate

C25H25N3O2S — CID 21009569

IUPACpropyl 4-[[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCCCOC(=O)c1ccc(Nc2ncnc3sc(C)c(-c4ccc(C)c(C)c4)c23)cc1
InChIInChI=1S/C25H25N3O2S/c1-5-12-30-25(29)18-8-10-20(11-9-18)28-23-22-21(17(4)31-24(22)27-14-26-23)19-7-6-15(2)16(3)13-19/h6-11,13-14H,5,12H2,1-4H3,(H,26,27,28)
InChIKeyMDZKCTIYBXHGSJ-UHFFFAOYSA-N
MW431.56 g/mol
LogP6.59
Rot. Bonds6

About propyl 4-[[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate

propyl 4-[[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate (PubChem CID 21009569) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is propyl 4-[[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
PubChem CID21009569
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Namepropyl 4-[[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCCCOC(=O)c1ccc(Nc2ncnc3sc(C)c(-c4ccc(C)c(C)c4)c23)cc1
InChIInChI=1S/C25H25N3O2S/c1-5-12-30-25(29)18-8-10-20(11-9-18)28-23-22-21(17(4)31-24(22)27-14-26-23)19-7-6-15(2)16(3)13-19/h6-11,13-14H,5,12H2,1-4H3,(H,26,27,28)
InChIKeyMDZKCTIYBXHGSJ-UHFFFAOYSA-N
XLogP6.59
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propyl 4-[[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

4-N-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 28850735
propyl 3-[[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012598
methyl 4-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012237
N-(3-chloro-4-methylphenyl)-5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21011540
N-(3,4-dimethylphenyl)-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009720
propan-2-yl 5-methyl-4-(4-propoxycarbonylanilino)thieno[2,3-d]pyrimidine-6-carboxylate
CID 20998724
5-(3,4-dimethylphenyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012118
4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 21009309
3-[[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 28842493
5-(3,4-dimethylphenyl)-N-(2-ethyl-6-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 28695543
4-N-[5-(4-ethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 28852465
N'-[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 28850740

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of propyl 4-[[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate (CID 21009569) is propyl 4-[[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for propyl 4-[[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for propyl 4-[[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate is CCCOC(=O)c1ccc(Nc2ncnc3sc(C)c(-c4ccc(C)c(C)c4)c23)cc1.
What is the InChIKey of propyl 4-[[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The InChIKey is MDZKCTIYBXHGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-5-12-30-25(29)18-8-10-20(11-9-18)28-23-22-21(17(4)31-24(22)27-14-26-23)19-7-6-15(2)16(3)13-19/h6-11,13-14H,5,12H2,1-4H3,(H,26,27,28).
What are the key properties of propyl 4-[[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
propyl 4-[[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate has a molecular weight of 431.56 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 21009569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).