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

C25H25N3O3S — CID 21012598

IUPACpropyl 3-[[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCCCOC(=O)c1cccc(Nc2ncnc3sc(C)c(-c4ccc(OCC)cc4)c23)c1
InChIInChI=1S/C25H25N3O3S/c1-4-13-31-25(29)18-7-6-8-19(14-18)28-23-22-21(16(3)32-24(22)27-15-26-23)17-9-11-20(12-10-17)30-5-2/h6-12,14-15H,4-5,13H2,1-3H3,(H,26,27,28)
InChIKeyRLURIWWGEGPILJ-UHFFFAOYSA-N
MW447.56 g/mol
LogP6.38
Rot. Bonds8

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

propyl 3-[[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate (PubChem CID 21012598) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is propyl 3-[[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namepropyl 3-[[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
PubChem CID21012598
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Namepropyl 3-[[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
SMILESCCCOC(=O)c1cccc(Nc2ncnc3sc(C)c(-c4ccc(OCC)cc4)c23)c1
InChIInChI=1S/C25H25N3O3S/c1-4-13-31-25(29)18-7-6-8-19(14-18)28-23-22-21(16(3)32-24(22)27-15-26-23)17-9-11-20(12-10-17)30-5-2/h6-12,14-15H,4-5,13H2,1-3H3,(H,26,27,28)
InChIKeyRLURIWWGEGPILJ-UHFFFAOYSA-N
XLogP6.38
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

propyl 4-[[5-(3,4-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21009569
propan-2-yl 3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21012627
propan-2-yl 3-[[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21012632
N-(3,4-dimethylphenyl)-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009720
N-(3,4-diethoxyphenyl)-5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 28505229
1-N-[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 21009360
5-(4-ethoxyphenyl)-N-(4-methoxy-3-nitrophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21010533
propan-2-yl 3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 21012642
N-[3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 21011874
ethyl 3-[[5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate;hydrochloride
CID 44636009
5-(4-chlorophenyl)-N-(3-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21010171
3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol
CID 21009748

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of propyl 3-[[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate (CID 21012598) is propyl 3-[[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for propyl 3-[[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for propyl 3-[[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate is CCCOC(=O)c1cccc(Nc2ncnc3sc(C)c(-c4ccc(OCC)cc4)c23)c1.
What is the InChIKey of propyl 3-[[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
The InChIKey is RLURIWWGEGPILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-4-13-31-25(29)18-7-6-8-19(14-18)28-23-22-21(16(3)32-24(22)27-15-26-23)17-9-11-20(12-10-17)30-5-2/h6-12,14-15H,4-5,13H2,1-3H3,(H,26,27,28).
What are the key properties of propyl 3-[[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate?
propyl 3-[[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate has a molecular weight of 447.56 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[5-(4-ethoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 21012598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).