5-(2,3-dihydro-1-benzofuran-3-yl)-4-prop-2-enylsulfanylpyrimidine

C15H14N2OS — CID 70203839

IUPAC5-(2,3-dihydro-1-benzofuran-3-yl)-4-prop-2-enylsulfanylpyrimidine
SMILESC=CCSc1ncncc1C1COc2ccccc21
InChIInChI=1S/C15H14N2OS/c1-2-7-19-15-12(8-16-10-17-15)13-9-18-14-6-4-3-5-11(13)14/h2-6,8,10,13H,1,7,9H2
InChIKeyLTIFYTZNSSUPBV-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.28
Rot. Bonds4

About 5-(2,3-dihydro-1-benzofuran-3-yl)-4-prop-2-enylsulfanylpyrimidine

5-(2,3-dihydro-1-benzofuran-3-yl)-4-prop-2-enylsulfanylpyrimidine (PubChem CID 70203839) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is 5-(2,3-dihydro-1-benzofuran-3-yl)-4-prop-2-enylsulfanylpyrimidine.

Molecular Properties

Compound Name5-(2,3-dihydro-1-benzofuran-3-yl)-4-prop-2-enylsulfanylpyrimidine
PubChem CID70203839
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC Name5-(2,3-dihydro-1-benzofuran-3-yl)-4-prop-2-enylsulfanylpyrimidine
SMILESC=CCSc1ncncc1C1COc2ccccc21
InChIInChI=1S/C15H14N2OS/c1-2-7-19-15-12(8-16-10-17-15)13-9-18-14-6-4-3-5-11(13)14/h2-6,8,10,13H,1,7,9H2
InChIKeyLTIFYTZNSSUPBV-UHFFFAOYSA-N
XLogP3.28
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1-benzofuran-3-yl)-4-prop-2-enylsulfanylpyrimidine?
The IUPAC name of 5-(2,3-dihydro-1-benzofuran-3-yl)-4-prop-2-enylsulfanylpyrimidine (CID 70203839) is 5-(2,3-dihydro-1-benzofuran-3-yl)-4-prop-2-enylsulfanylpyrimidine.
What is the SMILES notation for 5-(2,3-dihydro-1-benzofuran-3-yl)-4-prop-2-enylsulfanylpyrimidine?
The canonical SMILES for 5-(2,3-dihydro-1-benzofuran-3-yl)-4-prop-2-enylsulfanylpyrimidine is C=CCSc1ncncc1C1COc2ccccc21.
What is the InChIKey of 5-(2,3-dihydro-1-benzofuran-3-yl)-4-prop-2-enylsulfanylpyrimidine?
The InChIKey is LTIFYTZNSSUPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS/c1-2-7-19-15-12(8-16-10-17-15)13-9-18-14-6-4-3-5-11(13)14/h2-6,8,10,13H,1,7,9H2.
What are the key properties of 5-(2,3-dihydro-1-benzofuran-3-yl)-4-prop-2-enylsulfanylpyrimidine?
5-(2,3-dihydro-1-benzofuran-3-yl)-4-prop-2-enylsulfanylpyrimidine has a molecular weight of 270.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1-benzofuran-3-yl)-4-prop-2-enylsulfanylpyrimidine is sourced from PubChem (CID 70203839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).