5-thiophen-2-yl-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione

C15H13N3O3S — CID 5113226

IUPAC5-thiophen-2-yl-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESO=C1CCCC2=C1C(c1cccs1)c1c([nH]c(=O)[nH]c1=O)N2
InChIInChI=1S/C15H13N3O3S/c19-8-4-1-3-7-10(8)11(9-5-2-6-22-9)12-13(16-7)17-15(21)18-14(12)20/h2,5-6,11H,1,3-4H2,(H3,16,17,18,20,21)
InChIKeySIHZZDXUEZZGOP-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.69
Rot. Bonds1

About 5-thiophen-2-yl-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione

5-thiophen-2-yl-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione (PubChem CID 5113226) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 5-thiophen-2-yl-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione.

Molecular Properties

Compound Name5-thiophen-2-yl-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
PubChem CID5113226
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name5-thiophen-2-yl-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione
SMILESO=C1CCCC2=C1C(c1cccs1)c1c([nH]c(=O)[nH]c1=O)N2
InChIInChI=1S/C15H13N3O3S/c19-8-4-1-3-7-10(8)11(9-5-2-6-22-9)12-13(16-7)17-15(21)18-14(12)20/h2,5-6,11H,1,3-4H2,(H3,16,17,18,20,21)
InChIKeySIHZZDXUEZZGOP-UHFFFAOYSA-N
XLogP1.69
TPSA94.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The IUPAC name of 5-thiophen-2-yl-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione (CID 5113226) is 5-thiophen-2-yl-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione.
What is the SMILES notation for 5-thiophen-2-yl-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The canonical SMILES for 5-thiophen-2-yl-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione is O=C1CCCC2=C1C(c1cccs1)c1c([nH]c(=O)[nH]c1=O)N2.
What is the InChIKey of 5-thiophen-2-yl-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
The InChIKey is SIHZZDXUEZZGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c19-8-4-1-3-7-10(8)11(9-5-2-6-22-9)12-13(16-7)17-15(21)18-14(12)20/h2,5-6,11H,1,3-4H2,(H3,16,17,18,20,21).
What are the key properties of 5-thiophen-2-yl-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione?
5-thiophen-2-yl-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione has a molecular weight of 315.35 g/mol, XLogP of 1.69, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-1,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-2,4,6-trione is sourced from PubChem (CID 5113226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).