ethyl 4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate

C17H17N3O2S — CID 1412737

IUPACethyl 4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc3sc(CC)cc23)cc1
InChIInChI=1S/C17H17N3O2S/c1-3-13-9-14-15(18-10-19-16(14)23-13)20-12-7-5-11(6-8-12)17(21)22-4-2/h5-10H,3-4H2,1-2H3,(H,18,19,20)
InChIKeyQEUFDKGNAKWQIS-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.17
Rot. Bonds5

About ethyl 4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate

ethyl 4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate (PubChem CID 1412737) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is ethyl 4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
PubChem CID1412737
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Nameethyl 4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc3sc(CC)cc23)cc1
InChIInChI=1S/C17H17N3O2S/c1-3-13-9-14-15(18-10-19-16(14)23-13)20-12-7-5-11(6-8-12)17(21)22-4-2/h5-10H,3-4H2,1-2H3,(H,18,19,20)
InChIKeyQEUFDKGNAKWQIS-UHFFFAOYSA-N
XLogP4.17
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate with MolForge

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Related Compounds

1-[3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]ethanone
CID 21011274
ethyl 4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)benzoate
CID 875354
ethyl 4-(4-ethoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate;hydrochloride
CID 2791805
6-ethyl-N-(4-hexoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012213
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
ethyl 3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoate
CID 133363399
ethyl 4-(4-methoxycarbonylanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 1193202
ethyl 4-[(3-ethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl)amino]benzoate
CID 52998633
ethyl 4-[(5-amino-6-ethoxypyrimidin-4-yl)amino]benzoate
CID 19146384
methyl 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate
CID 62005776
ethyl 4-[[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 19146330
2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid
CID 650309

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate (CID 1412737) is ethyl 4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate is CCOC(=O)c1ccc(Nc2ncnc3sc(CC)cc23)cc1.
What is the InChIKey of ethyl 4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
The InChIKey is QEUFDKGNAKWQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-3-13-9-14-15(18-10-19-16(14)23-13)20-12-7-5-11(6-8-12)17(21)22-4-2/h5-10H,3-4H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate?
ethyl 4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate has a molecular weight of 327.41 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoate is sourced from PubChem (CID 1412737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).