2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate

C12H14ClN3O3S — CID 14116865

IUPAC2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate
SMILESCSc1nc(Cl)c2ccn(COCCOC(C)=O)c2n1
InChIInChI=1S/C12H14ClN3O3S/c1-8(17)19-6-5-18-7-16-4-3-9-10(13)14-12(20-2)15-11(9)16/h3-4H,5-7H2,1-2H3
InChIKeyQRIIZAUPRUIXSD-UHFFFAOYSA-N
MW315.78 g/mol
LogP2.34
Rot. Bonds6

About 2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate

2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate (PubChem CID 14116865) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is 2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate.

Molecular Properties

Compound Name2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate
PubChem CID14116865
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC Name2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate
SMILESCSc1nc(Cl)c2ccn(COCCOC(C)=O)c2n1
InChIInChI=1S/C12H14ClN3O3S/c1-8(17)19-6-5-18-7-16-4-3-9-10(13)14-12(20-2)15-11(9)16/h3-4H,5-7H2,1-2H3
InChIKeyQRIIZAUPRUIXSD-UHFFFAOYSA-N
XLogP2.34
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 52.34
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 2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate?
The IUPAC name of 2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate (CID 14116865) is 2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate.
What is the SMILES notation for 2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate?
The canonical SMILES for 2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate is CSc1nc(Cl)c2ccn(COCCOC(C)=O)c2n1.
What is the InChIKey of 2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate?
The InChIKey is QRIIZAUPRUIXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c1-8(17)19-6-5-18-7-16-4-3-9-10(13)14-12(20-2)15-11(9)16/h3-4H,5-7H2,1-2H3.
What are the key properties of 2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate?
2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate has a molecular weight of 315.78 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methylsulfanylpyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl acetate is sourced from PubChem (CID 14116865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).