5-phenyl-2,4-bis(sulfanylidene)-5,7,8,9-tetrahydro-1H-chromeno[2,3-d]pyrimidin-6-one

C17H14N2O2S2 — CID 53468180

IUPAC5-phenyl-2,4-bis(sulfanylidene)-5,7,8,9-tetrahydro-1H-chromeno[2,3-d]pyrimidin-6-one
SMILESO=C1CCCC2=C1C(c1ccccc1)c1c([nH]c(=S)[nH]c1=S)O2
InChIInChI=1S/C17H14N2O2S2/c20-10-7-4-8-11-13(10)12(9-5-2-1-3-6-9)14-15(21-11)18-17(23)19-16(14)22/h1-3,5-6,12H,4,7-8H2,(H2,18,19,22,23)
InChIKeyGXUQTLNFSQSPPC-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.33
Rot. Bonds1

About 5-phenyl-2,4-bis(sulfanylidene)-5,7,8,9-tetrahydro-1H-chromeno[2,3-d]pyrimidin-6-one

5-phenyl-2,4-bis(sulfanylidene)-5,7,8,9-tetrahydro-1H-chromeno[2,3-d]pyrimidin-6-one (PubChem CID 53468180) has the molecular formula C17H14N2O2S2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 5-phenyl-2,4-bis(sulfanylidene)-5,7,8,9-tetrahydro-1H-chromeno[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name5-phenyl-2,4-bis(sulfanylidene)-5,7,8,9-tetrahydro-1H-chromeno[2,3-d]pyrimidin-6-one
PubChem CID53468180
Molecular FormulaC17H14N2O2S2
Molecular Weight342.44 g/mol
Exact Mass342.05
IUPAC Name5-phenyl-2,4-bis(sulfanylidene)-5,7,8,9-tetrahydro-1H-chromeno[2,3-d]pyrimidin-6-one
SMILESO=C1CCCC2=C1C(c1ccccc1)c1c([nH]c(=S)[nH]c1=S)O2
InChIInChI=1S/C17H14N2O2S2/c20-10-7-4-8-11-13(10)12(9-5-2-1-3-6-9)14-15(21-11)18-17(23)19-16(14)22/h1-3,5-6,12H,4,7-8H2,(H2,18,19,22,23)
InChIKeyGXUQTLNFSQSPPC-UHFFFAOYSA-N
XLogP4.33
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2,4-bis(sulfanylidene)-5,7,8,9-tetrahydro-1H-chromeno[2,3-d]pyrimidin-6-one?
The IUPAC name of 5-phenyl-2,4-bis(sulfanylidene)-5,7,8,9-tetrahydro-1H-chromeno[2,3-d]pyrimidin-6-one (CID 53468180) is 5-phenyl-2,4-bis(sulfanylidene)-5,7,8,9-tetrahydro-1H-chromeno[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 5-phenyl-2,4-bis(sulfanylidene)-5,7,8,9-tetrahydro-1H-chromeno[2,3-d]pyrimidin-6-one?
The canonical SMILES for 5-phenyl-2,4-bis(sulfanylidene)-5,7,8,9-tetrahydro-1H-chromeno[2,3-d]pyrimidin-6-one is O=C1CCCC2=C1C(c1ccccc1)c1c([nH]c(=S)[nH]c1=S)O2.
What is the InChIKey of 5-phenyl-2,4-bis(sulfanylidene)-5,7,8,9-tetrahydro-1H-chromeno[2,3-d]pyrimidin-6-one?
The InChIKey is GXUQTLNFSQSPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S2/c20-10-7-4-8-11-13(10)12(9-5-2-1-3-6-9)14-15(21-11)18-17(23)19-16(14)22/h1-3,5-6,12H,4,7-8H2,(H2,18,19,22,23).
What are the key properties of 5-phenyl-2,4-bis(sulfanylidene)-5,7,8,9-tetrahydro-1H-chromeno[2,3-d]pyrimidin-6-one?
5-phenyl-2,4-bis(sulfanylidene)-5,7,8,9-tetrahydro-1H-chromeno[2,3-d]pyrimidin-6-one has a molecular weight of 342.44 g/mol, XLogP of 4.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2,4-bis(sulfanylidene)-5,7,8,9-tetrahydro-1H-chromeno[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 53468180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).