6-phenyl-3-(4-phenylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C22H20N2OS2 — CID 3295525

IUPAC6-phenyl-3-(4-phenylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc(-c3ccccc3)sc2[nH]c(=S)n1CCCCc1ccccc1
InChIInChI=1S/C22H20N2OS2/c25-21-18-15-19(17-12-5-2-6-13-17)27-20(18)23-22(26)24(21)14-8-7-11-16-9-3-1-4-10-16/h1-6,9-10,12-13,15H,7-8,11,14H2,(H,23,26)
InChIKeyITSOSNORAZXKSE-UHFFFAOYSA-N
MW392.55 g/mol
LogP5.81
Rot. Bonds6

About 6-phenyl-3-(4-phenylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

6-phenyl-3-(4-phenylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 3295525) has the molecular formula C22H20N2OS2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 6-phenyl-3-(4-phenylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-phenyl-3-(4-phenylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID3295525
Molecular FormulaC22H20N2OS2
Molecular Weight392.55 g/mol
Exact Mass392.10
IUPAC Name6-phenyl-3-(4-phenylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc(-c3ccccc3)sc2[nH]c(=S)n1CCCCc1ccccc1
InChIInChI=1S/C22H20N2OS2/c25-21-18-15-19(17-12-5-2-6-13-17)27-20(18)23-22(26)24(21)14-8-7-11-16-9-3-1-4-10-16/h1-6,9-10,12-13,15H,7-8,11,14H2,(H,23,26)
InChIKeyITSOSNORAZXKSE-UHFFFAOYSA-N
XLogP5.81
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3-(4-phenylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-phenyl-3-(4-phenylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 3295525) is 6-phenyl-3-(4-phenylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-phenyl-3-(4-phenylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-phenyl-3-(4-phenylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is O=c1c2cc(-c3ccccc3)sc2[nH]c(=S)n1CCCCc1ccccc1.
What is the InChIKey of 6-phenyl-3-(4-phenylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ITSOSNORAZXKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2OS2/c25-21-18-15-19(17-12-5-2-6-13-17)27-20(18)23-22(26)24(21)14-8-7-11-16-9-3-1-4-10-16/h1-6,9-10,12-13,15H,7-8,11,14H2,(H,23,26).
What are the key properties of 6-phenyl-3-(4-phenylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
6-phenyl-3-(4-phenylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 392.55 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3-(4-phenylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3295525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).