6,7-bis[(E)-2-phenylethenyl]-2-sulfanylidene-1H-pteridin-4-one

C22H16N4OS — CID 139016580

IUPAC6,7-bis[(E)-2-phenylethenyl]-2-sulfanylidene-1H-pteridin-4-one
SMILESO=c1[nH]c(=S)[nH]c2nc(/C=C/c3ccccc3)c(/C=C/c3ccccc3)nc12
InChIInChI=1S/C22H16N4OS/c27-21-19-20(25-22(28)26-21)24-18(14-12-16-9-5-2-6-10-16)17(23-19)13-11-15-7-3-1-4-8-15/h1-14H,(H2,24,25,26,27,28)/b13-11+,14-12+
InChIKeyNXEZUXWQCHKUBS-PHEQNACWSA-N
MW384.46 g/mol
LogP4.72
Rot. Bonds4

About 6,7-bis[(E)-2-phenylethenyl]-2-sulfanylidene-1H-pteridin-4-one

6,7-bis[(E)-2-phenylethenyl]-2-sulfanylidene-1H-pteridin-4-one (PubChem CID 139016580) has the molecular formula C22H16N4OS and a molecular weight of 384.46 g/mol. Its IUPAC name is 6,7-bis[(E)-2-phenylethenyl]-2-sulfanylidene-1H-pteridin-4-one.

Molecular Properties

Compound Name6,7-bis[(E)-2-phenylethenyl]-2-sulfanylidene-1H-pteridin-4-one
PubChem CID139016580
Molecular FormulaC22H16N4OS
Molecular Weight384.46 g/mol
Exact Mass384.10
IUPAC Name6,7-bis[(E)-2-phenylethenyl]-2-sulfanylidene-1H-pteridin-4-one
SMILESO=c1[nH]c(=S)[nH]c2nc(/C=C/c3ccccc3)c(/C=C/c3ccccc3)nc12
InChIInChI=1S/C22H16N4OS/c27-21-19-20(25-22(28)26-21)24-18(14-12-16-9-5-2-6-10-16)17(23-19)13-11-15-7-3-1-4-8-15/h1-14H,(H2,24,25,26,27,28)/b13-11+,14-12+
InChIKeyNXEZUXWQCHKUBS-PHEQNACWSA-N
XLogP4.72
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-bis[(E)-2-phenylethenyl]-2-sulfanylidene-1H-pteridin-4-one?
The IUPAC name of 6,7-bis[(E)-2-phenylethenyl]-2-sulfanylidene-1H-pteridin-4-one (CID 139016580) is 6,7-bis[(E)-2-phenylethenyl]-2-sulfanylidene-1H-pteridin-4-one.
What is the SMILES notation for 6,7-bis[(E)-2-phenylethenyl]-2-sulfanylidene-1H-pteridin-4-one?
The canonical SMILES for 6,7-bis[(E)-2-phenylethenyl]-2-sulfanylidene-1H-pteridin-4-one is O=c1[nH]c(=S)[nH]c2nc(/C=C/c3ccccc3)c(/C=C/c3ccccc3)nc12.
What is the InChIKey of 6,7-bis[(E)-2-phenylethenyl]-2-sulfanylidene-1H-pteridin-4-one?
The InChIKey is NXEZUXWQCHKUBS-PHEQNACWSA-N. The full InChI is InChI=1S/C22H16N4OS/c27-21-19-20(25-22(28)26-21)24-18(14-12-16-9-5-2-6-10-16)17(23-19)13-11-15-7-3-1-4-8-15/h1-14H,(H2,24,25,26,27,28)/b13-11+,14-12+.
What are the key properties of 6,7-bis[(E)-2-phenylethenyl]-2-sulfanylidene-1H-pteridin-4-one?
6,7-bis[(E)-2-phenylethenyl]-2-sulfanylidene-1H-pteridin-4-one has a molecular weight of 384.46 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis[(E)-2-phenylethenyl]-2-sulfanylidene-1H-pteridin-4-one is sourced from PubChem (CID 139016580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).