ethyl 5-[[5-(2-chlorothieno[3,2-d]pyrimidin-7-yl)-2-pyridinyl]oxy]pentanoate

C18H18ClN3O3S — CID 146564239

IUPACethyl 5-[[5-(2-chlorothieno[3,2-d]pyrimidin-7-yl)-2-pyridinyl]oxy]pentanoate
SMILESCCOC(=O)CCCCOc1ccc(-c2csc3cnc(Cl)nc23)cn1
InChIInChI=1S/C18H18ClN3O3S/c1-2-24-16(23)5-3-4-8-25-15-7-6-12(9-20-15)13-11-26-14-10-21-18(19)22-17(13)14/h6-7,9-11H,2-5,8H2,1H3
InChIKeyJYJLMCRUVLIYJY-UHFFFAOYSA-N
MW391.88 g/mol
LogP4.52
Rot. Bonds8

About ethyl 5-[[5-(2-chlorothieno[3,2-d]pyrimidin-7-yl)-2-pyridinyl]oxy]pentanoate

ethyl 5-[[5-(2-chlorothieno[3,2-d]pyrimidin-7-yl)-2-pyridinyl]oxy]pentanoate (PubChem CID 146564239) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is ethyl 5-[[5-(2-chlorothieno[3,2-d]pyrimidin-7-yl)-2-pyridinyl]oxy]pentanoate.

Molecular Properties

Compound Nameethyl 5-[[5-(2-chlorothieno[3,2-d]pyrimidin-7-yl)-2-pyridinyl]oxy]pentanoate
PubChem CID146564239
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC Nameethyl 5-[[5-(2-chlorothieno[3,2-d]pyrimidin-7-yl)-2-pyridinyl]oxy]pentanoate
SMILESCCOC(=O)CCCCOc1ccc(-c2csc3cnc(Cl)nc23)cn1
InChIInChI=1S/C18H18ClN3O3S/c1-2-24-16(23)5-3-4-8-25-15-7-6-12(9-20-15)13-11-26-14-10-21-18(19)22-17(13)14/h6-7,9-11H,2-5,8H2,1H3
InChIKeyJYJLMCRUVLIYJY-UHFFFAOYSA-N
XLogP4.52
TPSA74.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 54.52
H-Bond Donors ≤ 50
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 ethyl 5-[[5-(2-chlorothieno[3,2-d]pyrimidin-7-yl)-2-pyridinyl]oxy]pentanoate?
The IUPAC name of ethyl 5-[[5-(2-chlorothieno[3,2-d]pyrimidin-7-yl)-2-pyridinyl]oxy]pentanoate (CID 146564239) is ethyl 5-[[5-(2-chlorothieno[3,2-d]pyrimidin-7-yl)-2-pyridinyl]oxy]pentanoate.
What is the SMILES notation for ethyl 5-[[5-(2-chlorothieno[3,2-d]pyrimidin-7-yl)-2-pyridinyl]oxy]pentanoate?
The canonical SMILES for ethyl 5-[[5-(2-chlorothieno[3,2-d]pyrimidin-7-yl)-2-pyridinyl]oxy]pentanoate is CCOC(=O)CCCCOc1ccc(-c2csc3cnc(Cl)nc23)cn1.
What is the InChIKey of ethyl 5-[[5-(2-chlorothieno[3,2-d]pyrimidin-7-yl)-2-pyridinyl]oxy]pentanoate?
The InChIKey is JYJLMCRUVLIYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-2-24-16(23)5-3-4-8-25-15-7-6-12(9-20-15)13-11-26-14-10-21-18(19)22-17(13)14/h6-7,9-11H,2-5,8H2,1H3.
What are the key properties of ethyl 5-[[5-(2-chlorothieno[3,2-d]pyrimidin-7-yl)-2-pyridinyl]oxy]pentanoate?
ethyl 5-[[5-(2-chlorothieno[3,2-d]pyrimidin-7-yl)-2-pyridinyl]oxy]pentanoate has a molecular weight of 391.88 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-(2-chlorothieno[3,2-d]pyrimidin-7-yl)-2-pyridinyl]oxy]pentanoate is sourced from PubChem (CID 146564239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).