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

C18H16N4OS2 — CID 3290620

IUPAC3-(3-imidazol-1-ylpropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc(-c3ccccc3)sc2[nH]c(=S)n1CCCn1ccnc1
InChIInChI=1S/C18H16N4OS2/c23-17-14-11-15(13-5-2-1-3-6-13)25-16(14)20-18(24)22(17)9-4-8-21-10-7-19-12-21/h1-3,5-7,10-12H,4,8-9H2,(H,20,24)
InChIKeyQAONRTLPPLHDEA-UHFFFAOYSA-N
MW368.49 g/mol
LogP4.07
Rot. Bonds5

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

3-(3-imidazol-1-ylpropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 3290620) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 3-(3-imidazol-1-ylpropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-imidazol-1-ylpropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID3290620
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC Name3-(3-imidazol-1-ylpropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc(-c3ccccc3)sc2[nH]c(=S)n1CCCn1ccnc1
InChIInChI=1S/C18H16N4OS2/c23-17-14-11-15(13-5-2-1-3-6-13)25-16(14)20-18(24)22(17)9-4-8-21-10-7-19-12-21/h1-3,5-7,10-12H,4,8-9H2,(H,20,24)
InChIKeyQAONRTLPPLHDEA-UHFFFAOYSA-N
XLogP4.07
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3-imidazol-1-ylpropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-imidazol-1-ylpropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3-imidazol-1-ylpropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 3290620) is 3-(3-imidazol-1-ylpropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-imidazol-1-ylpropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-imidazol-1-ylpropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is O=c1c2cc(-c3ccccc3)sc2[nH]c(=S)n1CCCn1ccnc1.
What is the InChIKey of 3-(3-imidazol-1-ylpropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is QAONRTLPPLHDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS2/c23-17-14-11-15(13-5-2-1-3-6-13)25-16(14)20-18(24)22(17)9-4-8-21-10-7-19-12-21/h1-3,5-7,10-12H,4,8-9H2,(H,20,24).
What are the key properties of 3-(3-imidazol-1-ylpropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(3-imidazol-1-ylpropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 368.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-imidazol-1-ylpropyl)-6-phenyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3290620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).