ethyl 2-(4-amino-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate

C14H13N3O2S — CID 126714020

IUPACethyl 2-(4-amino-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate
SMILESCCOC(=O)Cc1ccc2sc3ncnc(N)c3c2c1
InChIInChI=1S/C14H13N3O2S/c1-2-19-11(18)6-8-3-4-10-9(5-8)12-13(15)16-7-17-14(12)20-10/h3-5,7H,2,6H2,1H3,(H2,15,16,17)
InChIKeyXQLQODVFRNBYFS-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.53
Rot. Bonds3

About ethyl 2-(4-amino-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate

ethyl 2-(4-amino-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate (PubChem CID 126714020) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is ethyl 2-(4-amino-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-amino-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate
PubChem CID126714020
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Nameethyl 2-(4-amino-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate
SMILESCCOC(=O)Cc1ccc2sc3ncnc(N)c3c2c1
InChIInChI=1S/C14H13N3O2S/c1-2-19-11(18)6-8-3-4-10-9(5-8)12-13(15)16-7-17-14(12)20-10/h3-5,7H,2,6H2,1H3,(H2,15,16,17)
InChIKeyXQLQODVFRNBYFS-UHFFFAOYSA-N
XLogP2.53
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(6-methoxy-3-pyridinyl)acetate
CID 131699443
ethyl 2-(5-ethyl-1-benzothiophen-3-yl)acetate
CID 15816638
ethyl 2-[4-amino-3-(aminomethyl)phenyl]acetate
CID 174585118
2-(4-amino-5-methylthieno[2,3-d]pyrimidin-6-yl)acetic acid
CID 3064744
ethyl 2-(4-butyl-2-oxopyrimido[2,1-b][1,3]benzothiazol-8-yl)acetate
CID 13477958
ethyl 2-isoquinolin-6-ylacetate
CID 53408596
ethyl 2-[4-[(2-methoxypyrimidin-5-yl)methoxy]phenyl]acetate
CID 166383835
ethyl 2-(3-iodo-4-methylphenyl)acetate
CID 134638159
ethyl 2-(3-bromo-4-ethylphenyl)acetate
CID 82643388
ethyl 2-(3-methyl-4-sulfanylphenyl)acetate
CID 123806399
ethyl 2-[5-amino-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133098329
ethyl 2-(4-trimethylsilylphenyl)acetate
CID 125466611

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-amino-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate?
The IUPAC name of ethyl 2-(4-amino-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate (CID 126714020) is ethyl 2-(4-amino-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate.
What is the SMILES notation for ethyl 2-(4-amino-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate?
The canonical SMILES for ethyl 2-(4-amino-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate is CCOC(=O)Cc1ccc2sc3ncnc(N)c3c2c1.
What is the InChIKey of ethyl 2-(4-amino-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate?
The InChIKey is XQLQODVFRNBYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-2-19-11(18)6-8-3-4-10-9(5-8)12-13(15)16-7-17-14(12)20-10/h3-5,7H,2,6H2,1H3,(H2,15,16,17).
What are the key properties of ethyl 2-(4-amino-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate?
ethyl 2-(4-amino-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate has a molecular weight of 287.34 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-amino-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetate is sourced from PubChem (CID 126714020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).