2-benzylsulfanyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C16H14N2O3S — CID 59304686

IUPAC2-benzylsulfanyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(SCc3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C16H14N2O3S/c1-2-11-8-12(19)21-15-13(11)14(20)17-16(18-15)22-9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,17,18,20)
InChIKeyOQQMNKMYYNCZFJ-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.73
Rot. Bonds4

About 2-benzylsulfanyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione

2-benzylsulfanyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 59304686) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-benzylsulfanyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID59304686
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name2-benzylsulfanyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(SCc3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C16H14N2O3S/c1-2-11-8-12(19)21-15-13(11)14(20)17-16(18-15)22-9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,17,18,20)
InChIKeyOQQMNKMYYNCZFJ-UHFFFAOYSA-N
XLogP2.73
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-benzylsulfanyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 59304686) is 2-benzylsulfanyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-benzylsulfanyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-benzylsulfanyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(SCc3ccccc3)[nH]c(=O)c12.
What is the InChIKey of 2-benzylsulfanyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is OQQMNKMYYNCZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-2-11-8-12(19)21-15-13(11)14(20)17-16(18-15)22-9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,17,18,20).
What are the key properties of 2-benzylsulfanyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
2-benzylsulfanyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 314.37 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 59304686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).