5-(3-fluorophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C17H14FN3O2S — CID 2945768

IUPAC5-(3-fluorophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESO=C1CCCC2=C1C(c1cccc(F)c1)c1c([nH]c(=S)[nH]c1=O)N2
InChIInChI=1S/C17H14FN3O2S/c18-9-4-1-3-8(7-9)12-13-10(5-2-6-11(13)22)19-15-14(12)16(23)21-17(24)20-15/h1,3-4,7,12H,2,5-6H2,(H3,19,20,21,23,24)
InChIKeySYDKXZKEYXLAOO-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.14
Rot. Bonds1

About 5-(3-fluorophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

5-(3-fluorophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 2945768) has the molecular formula C17H14FN3O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-(3-fluorophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID2945768
Molecular FormulaC17H14FN3O2S
Molecular Weight343.38 g/mol
Exact Mass343.08
IUPAC Name5-(3-fluorophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESO=C1CCCC2=C1C(c1cccc(F)c1)c1c([nH]c(=S)[nH]c1=O)N2
InChIInChI=1S/C17H14FN3O2S/c18-9-4-1-3-8(7-9)12-13-10(5-2-6-11(13)22)19-15-14(12)16(23)21-17(24)20-15/h1,3-4,7,12H,2,5-6H2,(H3,19,20,21,23,24)
InChIKeySYDKXZKEYXLAOO-UHFFFAOYSA-N
XLogP3.14
TPSA77.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.14
H-Bond Donors ≤ 53
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 5-(3-fluorophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-(3-fluorophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 2945768) is 5-(3-fluorophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 5-(3-fluorophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-(3-fluorophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is O=C1CCCC2=C1C(c1cccc(F)c1)c1c([nH]c(=S)[nH]c1=O)N2.
What is the InChIKey of 5-(3-fluorophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is SYDKXZKEYXLAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2S/c18-9-4-1-3-8(7-9)12-13-10(5-2-6-11(13)22)19-15-14(12)16(23)21-17(24)20-15/h1,3-4,7,12H,2,5-6H2,(H3,19,20,21,23,24).
What are the key properties of 5-(3-fluorophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
5-(3-fluorophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 343.38 g/mol, XLogP of 3.14, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-2-sulfanylidene-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 2945768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).