4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine

C19H14N2OS — CID 2158332

IUPAC4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine
SMILESC(=C/c1ccccc1)\CSc1ncnc2c1oc1ccccc12
InChIInChI=1S/C19H14N2OS/c1-2-7-14(8-3-1)9-6-12-23-19-18-17(20-13-21-19)15-10-4-5-11-16(15)22-18/h1-11,13H,12H2/b9-6+
InChIKeyLYXORDOWXZFYNU-RMKNXTFCSA-N
MW318.40 g/mol
LogP5.18
Rot. Bonds4

About 4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine

4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 2158332) has the molecular formula C19H14N2OS and a molecular weight of 318.40 g/mol. Its IUPAC name is 4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID2158332
Molecular FormulaC19H14N2OS
Molecular Weight318.40 g/mol
Exact Mass318.08
IUPAC Name4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine
SMILESC(=C/c1ccccc1)\CSc1ncnc2c1oc1ccccc12
InChIInChI=1S/C19H14N2OS/c1-2-7-14(8-3-1)9-6-12-23-19-18-17(20-13-21-19)15-10-4-5-11-16(15)22-18/h1-11,13H,12H2/b9-6+
InChIKeyLYXORDOWXZFYNU-RMKNXTFCSA-N
XLogP5.18
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.40
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine (CID 2158332) is 4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine is C(=C/c1ccccc1)\CSc1ncnc2c1oc1ccccc12.
What is the InChIKey of 4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is LYXORDOWXZFYNU-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H14N2OS/c1-2-7-14(8-3-1)9-6-12-23-19-18-17(20-13-21-19)15-10-4-5-11-16(15)22-18/h1-11,13H,12H2/b9-6+.
What are the key properties of 4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine?
4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 318.40 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-phenylprop-2-enyl]sulfanyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 2158332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).