(5S,5aR)-5-(3-fluorophenyl)-2-methylsulfanyl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

C18H16FN3O2S — CID 135833823

IUPAC(5S,5aR)-5-(3-fluorophenyl)-2-methylsulfanyl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(F)c1)[C@H]1C(=O)CCC=C1N2
InChIInChI=1S/C18H16FN3O2S/c1-25-18-21-16-15(17(24)22-18)13(9-4-2-5-10(19)8-9)14-11(20-16)6-3-7-12(14)23/h2,4-6,8,13-14H,3,7H2,1H3,(H2,20,21,22,24)/t13-,14-/m1/s1
InChIKeyIECLNDUXFKKBDO-ZIAGYGMSSA-N
MW357.41 g/mol
LogP3.05
Rot. Bonds2

About (5S,5aR)-5-(3-fluorophenyl)-2-methylsulfanyl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione

(5S,5aR)-5-(3-fluorophenyl)-2-methylsulfanyl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135833823) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is (5S,5aR)-5-(3-fluorophenyl)-2-methylsulfanyl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name(5S,5aR)-5-(3-fluorophenyl)-2-methylsulfanyl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135833823
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Name(5S,5aR)-5-(3-fluorophenyl)-2-methylsulfanyl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(F)c1)[C@H]1C(=O)CCC=C1N2
InChIInChI=1S/C18H16FN3O2S/c1-25-18-21-16-15(17(24)22-18)13(9-4-2-5-10(19)8-9)14-11(20-16)6-3-7-12(14)23/h2,4-6,8,13-14H,3,7H2,1H3,(H2,20,21,22,24)/t13-,14-/m1/s1
InChIKeyIECLNDUXFKKBDO-ZIAGYGMSSA-N
XLogP3.05
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S,5aR)-5-(3-fluorophenyl)-2-methylsulfanyl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of (5S,5aR)-5-(3-fluorophenyl)-2-methylsulfanyl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135833823) is (5S,5aR)-5-(3-fluorophenyl)-2-methylsulfanyl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for (5S,5aR)-5-(3-fluorophenyl)-2-methylsulfanyl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for (5S,5aR)-5-(3-fluorophenyl)-2-methylsulfanyl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is CSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(F)c1)[C@H]1C(=O)CCC=C1N2.
What is the InChIKey of (5S,5aR)-5-(3-fluorophenyl)-2-methylsulfanyl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is IECLNDUXFKKBDO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-25-18-21-16-15(17(24)22-18)13(9-4-2-5-10(19)8-9)14-11(20-16)6-3-7-12(14)23/h2,4-6,8,13-14H,3,7H2,1H3,(H2,20,21,22,24)/t13-,14-/m1/s1.
What are the key properties of (5S,5aR)-5-(3-fluorophenyl)-2-methylsulfanyl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
(5S,5aR)-5-(3-fluorophenyl)-2-methylsulfanyl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 357.41 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aR)-5-(3-fluorophenyl)-2-methylsulfanyl-3,5,5a,7,8,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135833823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).