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

C18H19N3O3S — CID 135543473

IUPAC2-ethylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)o1)C1=C(CCCC1=O)N2
InChIInChI=1S/C18H19N3O3S/c1-3-25-18-20-16-15(17(23)21-18)14(12-8-7-9(2)24-12)13-10(19-16)5-4-6-11(13)22/h7-8,14H,3-6H2,1-2H3,(H2,19,20,21,23)
InChIKeyAKGIVNZIECPGBG-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.35
Rot. Bonds3

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

2-ethylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135543473) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name2-ethylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135543473
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name2-ethylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)o1)C1=C(CCCC1=O)N2
InChIInChI=1S/C18H19N3O3S/c1-3-25-18-20-16-15(17(23)21-18)14(12-8-7-9(2)24-12)13-10(19-16)5-4-6-11(13)22/h7-8,14H,3-6H2,1-2H3,(H2,19,20,21,23)
InChIKeyAKGIVNZIECPGBG-UHFFFAOYSA-N
XLogP3.35
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 2-ethylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135543473) is 2-ethylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 2-ethylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 2-ethylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is CCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)o1)C1=C(CCCC1=O)N2.
What is the InChIKey of 2-ethylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is AKGIVNZIECPGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-3-25-18-20-16-15(17(23)21-18)14(12-8-7-9(2)24-12)13-10(19-16)5-4-6-11(13)22/h7-8,14H,3-6H2,1-2H3,(H2,19,20,21,23).
What are the key properties of 2-ethylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
2-ethylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 357.44 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-(5-methylfuran-2-yl)-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135543473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).