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

C12H15N3O3S — CID 81078329

IUPAC2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methoxypropanoic acid
SMILESCCc1cc2c(NC(COC)C(=O)O)ncnc2s1
InChIInChI=1S/C12H15N3O3S/c1-3-7-4-8-10(13-6-14-11(8)19-7)15-9(5-18-2)12(16)17/h4,6,9H,3,5H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyYHKFVXQRYZXJSM-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.77
Rot. Bonds6

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

2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methoxypropanoic acid (PubChem CID 81078329) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methoxypropanoic acid
PubChem CID81078329
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methoxypropanoic acid
SMILESCCc1cc2c(NC(COC)C(=O)O)ncnc2s1
InChIInChI=1S/C12H15N3O3S/c1-3-7-4-8-10(13-6-14-11(8)19-7)15-9(5-18-2)12(16)17/h4,6,9H,3,5H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyYHKFVXQRYZXJSM-UHFFFAOYSA-N
XLogP1.77
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]propanoate
CID 62005776
4-methoxy-2-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]butanoic acid
CID 63618230
(2R,3R)-2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanamide
CID 96996419
ethyl 3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]butanoate
CID 133363399
2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]acetic acid
CID 650309
2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(3-methoxypropyl)acetamide
CID 39084926
3-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-2-hydroxy-2-methylpropanoic acid
CID 122061014
N-(1-chlorobutan-2-yl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
CID 65027345
2-N-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-3-methylbutane-1,2-diamine
CID 65192081
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]propanoate
CID 6957125
1-[4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-methoxypropan-2-ol
CID 133406532

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methoxypropanoic acid (CID 81078329) is 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methoxypropanoic acid is CCc1cc2c(NC(COC)C(=O)O)ncnc2s1.
What is the InChIKey of 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methoxypropanoic acid?
The InChIKey is YHKFVXQRYZXJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-3-7-4-8-10(13-6-14-11(8)19-7)15-9(5-18-2)12(16)17/h4,6,9H,3,5H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methoxypropanoic acid?
2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methoxypropanoic acid has a molecular weight of 281.34 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methoxypropanoic acid is sourced from PubChem (CID 81078329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).