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

C16H14N2O4S — CID 15605366

IUPAC2-benzylsulfinyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(S(=O)Cc3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C16H14N2O4S/c1-2-11-8-12(19)22-15-13(11)14(20)17-16(18-15)23(21)9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,17,18,20)
InChIKeyQWVNFRDAUBRLTP-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.75
Rot. Bonds4

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

2-benzylsulfinyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 15605366) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-benzylsulfinyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

Compound Name2-benzylsulfinyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
PubChem CID15605366
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name2-benzylsulfinyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
SMILESCCc1cc(=O)oc2nc(S(=O)Cc3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C16H14N2O4S/c1-2-11-8-12(19)22-15-13(11)14(20)17-16(18-15)23(21)9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,17,18,20)
InChIKeyQWVNFRDAUBRLTP-UHFFFAOYSA-N
XLogP1.75
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfinyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The IUPAC name of 2-benzylsulfinyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 15605366) is 2-benzylsulfinyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione.
What is the SMILES notation for 2-benzylsulfinyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The canonical SMILES for 2-benzylsulfinyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(S(=O)Cc3ccccc3)[nH]c(=O)c12.
What is the InChIKey of 2-benzylsulfinyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
The InChIKey is QWVNFRDAUBRLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-2-11-8-12(19)22-15-13(11)14(20)17-16(18-15)23(21)9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,17,18,20).
What are the key properties of 2-benzylsulfinyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione?
2-benzylsulfinyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 330.37 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfinyl-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 15605366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).