ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate

C12H15N3O2S — CID 139992078

IUPACethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate
SMILESCCOC(=O)CCCSc1ncnc2[nH]ccc12
InChIInChI=1S/C12H15N3O2S/c1-2-17-10(16)4-3-7-18-12-9-5-6-13-11(9)14-8-15-12/h5-6,8H,2-4,7H2,1H3,(H,13,14,15)
InChIKeyHOKOEJOKAOMETN-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.39
Rot. Bonds6

About ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate

ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate (PubChem CID 139992078) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate
PubChem CID139992078
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Nameethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate
SMILESCCOC(=O)CCCSc1ncnc2[nH]ccc12
InChIInChI=1S/C12H15N3O2S/c1-2-17-10(16)4-3-7-18-12-9-5-6-13-11(9)14-8-15-12/h5-6,8H,2-4,7H2,1H3,(H,13,14,15)
InChIKeyHOKOEJOKAOMETN-UHFFFAOYSA-N
XLogP2.39
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate?
The IUPAC name of ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate (CID 139992078) is ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate.
What is the SMILES notation for ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate?
The canonical SMILES for ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate is CCOC(=O)CCCSc1ncnc2[nH]ccc12.
What is the InChIKey of ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate?
The InChIKey is HOKOEJOKAOMETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-2-17-10(16)4-3-7-18-12-9-5-6-13-11(9)14-8-15-12/h5-6,8H,2-4,7H2,1H3,(H,13,14,15).
What are the key properties of ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate?
ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate has a molecular weight of 265.34 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate is sourced from PubChem (CID 139992078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).