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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Related Compounds

ethyl 5-[4-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)triazol-2-yl]pentanoate
CID 142744321
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CID 103705443
ethyl 4-(3-methylquinoxalin-2-yl)sulfanylbutanoate
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ethyl 4-pyridin-2-ylsulfanylbutanoate
CID 66684876
ethyl 4-(4-methylphenyl)sulfanylbutanoate
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ethyl 5-[[2-(5-ethoxy-5-oxopentyl)sulfanyl-7H-purin-6-yl]sulfanyl]pentanoate
CID 3478887
diethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate
CID 101132373
ethyl 4-(2-ethylphenyl)sulfanylbutanoate
CID 86276482
ethyl 4-(2-fluorophenyl)sulfanylbutanoate
CID 78846357
ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate
CID 135891893
ethyl 4-[(5-tert-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 67934504
ethyl 4-(3-triethoxysilylpropylsulfanyl)butanoate
CID 59305885

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).