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

C20H15ClN2OS2 — CID 3289686

IUPAC3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc(-c3ccccc3)sc2[nH]c(=S)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN2OS2/c21-15-8-6-13(7-9-15)10-11-23-19(24)16-12-17(14-4-2-1-3-5-14)26-18(16)22-20(23)25/h1-9,12H,10-11H2,(H,22,25)
InChIKeyYWQYCFISRZXGPJ-UHFFFAOYSA-N
MW398.94 g/mol
LogP5.68
Rot. Bonds4

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

3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 3289686) has the molecular formula C20H15ClN2OS2 and a molecular weight of 398.94 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID3289686
Molecular FormulaC20H15ClN2OS2
Molecular Weight398.94 g/mol
Exact Mass398.03
IUPAC Name3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc(-c3ccccc3)sc2[nH]c(=S)n1CCc1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN2OS2/c21-15-8-6-13(7-9-15)10-11-23-19(24)16-12-17(14-4-2-1-3-5-14)26-18(16)22-20(23)25/h1-9,12H,10-11H2,(H,22,25)
InChIKeyYWQYCFISRZXGPJ-UHFFFAOYSA-N
XLogP5.68
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.94
LogP ≤ 55.68
H-Bond Donors ≤ 51
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 3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 3289686) is 3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is O=c1c2cc(-c3ccccc3)sc2[nH]c(=S)n1CCc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is YWQYCFISRZXGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2OS2/c21-15-8-6-13(7-9-15)10-11-23-19(24)16-12-17(14-4-2-1-3-5-14)26-18(16)22-20(23)25/h1-9,12H,10-11H2,(H,22,25).
What are the key properties of 3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 398.94 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethyl]-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3289686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).