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

C11H12N3O2S- — CID 6957125

IUPAC3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate
SMILESCCc1cc2c(NCCC(=O)[O-])ncnc2s1
InChIInChI=1S/C11H13N3O2S/c1-2-7-5-8-10(12-4-3-9(15)16)13-6-14-11(8)17-7/h5-6H,2-4H2,1H3,(H,15,16)(H,12,13,14)/p-1
InChIKeyFRKLHYPYUBUYJK-UHFFFAOYSA-M
MW250.30 g/mol
LogP0.81
Rot. Bonds5

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

3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate (PubChem CID 6957125) has the molecular formula C11H12N3O2S- and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Name3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate
PubChem CID6957125
Molecular FormulaC11H12N3O2S-
Molecular Weight250.30 g/mol
Exact Mass250.07
IUPAC Name3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate
SMILESCCc1cc2c(NCCC(=O)[O-])ncnc2s1
InChIInChI=1S/C11H13N3O2S/c1-2-7-5-8-10(12-4-3-9(15)16)13-6-14-11(8)17-7/h5-6H,2-4H2,1H3,(H,15,16)(H,12,13,14)/p-1
InChIKeyFRKLHYPYUBUYJK-UHFFFAOYSA-M
XLogP0.81
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-N,N-bis(2-methylpropyl)propanamide
CID 39082289
2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid
CID 650309
N-(4-bromophenyl)-3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propanamide
CID 52687743
2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-N,N-dimethylacetamide
CID 31539204
3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid
CID 122061014
N-ethyl-N'-(6-ethylthieno[2,3-d]pyrimidin-4-yl)propane-1,3-diamine
CID 54906628
N-(3-chlorobutyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
CID 65028734
2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-N,N-dipropylacetamide
CID 39081718
2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
CID 51112819
2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-N,N-bis(2-methylpropyl)acetamide
CID 39081674
N-cyclopentyl-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]acetamide
CID 39084937
2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(3-methoxypropyl)acetamide
CID 39084926

Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate?
The IUPAC name of 3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate (CID 6957125) is 3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for 3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate?
The canonical SMILES for 3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate is CCc1cc2c(NCCC(=O)[O-])ncnc2s1.
What is the InChIKey of 3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate?
The InChIKey is FRKLHYPYUBUYJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13N3O2S/c1-2-7-5-8-10(12-4-3-9(15)16)13-6-14-11(8)17-7/h5-6H,2-4H2,1H3,(H,15,16)(H,12,13,14)/p-1.
What are the key properties of 3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate?
3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate has a molecular weight of 250.30 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 6957125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).