methyl 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate

C11H13N3O2S2 — CID 62188952

IUPACmethyl 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1nc(N)c2ccsc2n1
InChIInChI=1S/C11H13N3O2S2/c1-16-9(15)3-4-17-6-8-13-10(12)7-2-5-18-11(7)14-8/h2,5H,3-4,6H2,1H3,(H2,12,13,14)
InChIKeyIABOYILWKCYPDR-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.07
Rot. Bonds5

About methyl 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate

methyl 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate (PubChem CID 62188952) has the molecular formula C11H13N3O2S2 and a molecular weight of 283.38 g/mol. Its IUPAC name is methyl 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
PubChem CID62188952
Molecular FormulaC11H13N3O2S2
Molecular Weight283.38 g/mol
Exact Mass283.04
IUPAC Namemethyl 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
SMILESCOC(=O)CCSCc1nc(N)c2ccsc2n1
InChIInChI=1S/C11H13N3O2S2/c1-16-9(15)3-4-17-6-8-13-10(12)7-2-5-18-11(7)14-8/h2,5H,3-4,6H2,1H3,(H2,12,13,14)
InChIKeyIABOYILWKCYPDR-UHFFFAOYSA-N
XLogP2.07
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?
The IUPAC name of methyl 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate (CID 62188952) is methyl 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate is COC(=O)CCSCc1nc(N)c2ccsc2n1.
What is the InChIKey of methyl 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?
The InChIKey is IABOYILWKCYPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S2/c1-16-9(15)3-4-17-6-8-13-10(12)7-2-5-18-11(7)14-8/h2,5H,3-4,6H2,1H3,(H2,12,13,14).
What are the key properties of methyl 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate?
methyl 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate has a molecular weight of 283.38 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-aminothieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate is sourced from PubChem (CID 62188952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).