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

C22H18FN3O2S2 — CID 135500707

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESO=C1CCCC2=C1C(c1cccs1)c1c(nc(SCc3ccccc3F)[nH]c1=O)N2
InChIInChI=1S/C22H18FN3O2S2/c23-13-6-2-1-5-12(13)11-30-22-25-20-19(21(28)26-22)18(16-9-4-10-29-16)17-14(24-20)7-3-8-15(17)27/h1-2,4-6,9-10,18H,3,7-8,11H2,(H2,24,25,26,28)
InChIKeyOXZGJQPBCXKQKY-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.83
Rot. Bonds4

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

2-[(2-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135500707) has the molecular formula C22H18FN3O2S2 and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135500707
Molecular FormulaC22H18FN3O2S2
Molecular Weight439.54 g/mol
Exact Mass439.08
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESO=C1CCCC2=C1C(c1cccs1)c1c(nc(SCc3ccccc3F)[nH]c1=O)N2
InChIInChI=1S/C22H18FN3O2S2/c23-13-6-2-1-5-12(13)11-30-22-25-20-19(21(28)26-22)18(16-9-4-10-29-16)17-14(24-20)7-3-8-15(17)27/h1-2,4-6,9-10,18H,3,7-8,11H2,(H2,24,25,26,28)
InChIKeyOXZGJQPBCXKQKY-UHFFFAOYSA-N
XLogP4.83
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135500707) is 2-[(2-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is O=C1CCCC2=C1C(c1cccs1)c1c(nc(SCc3ccccc3F)[nH]c1=O)N2.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is OXZGJQPBCXKQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S2/c23-13-6-2-1-5-12(13)11-30-22-25-20-19(21(28)26-22)18(16-9-4-10-29-16)17-14(24-20)7-3-8-15(17)27/h1-2,4-6,9-10,18H,3,7-8,11H2,(H2,24,25,26,28).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
2-[(2-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 439.54 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135500707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).