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

C19H19N3O3S — CID 135472921

IUPAC5-(5-methylfuran-2-yl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESC=CCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)o1)C1=C(CCCC1=O)N2
InChIInChI=1S/C19H19N3O3S/c1-3-9-26-19-21-17-16(18(24)22-19)15(13-8-7-10(2)25-13)14-11(20-17)5-4-6-12(14)23/h3,7-8,15H,1,4-6,9H2,2H3,(H2,20,21,22,24)
InChIKeyMEXBKIYCXWUGLD-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.51
Rot. Bonds4

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

5-(5-methylfuran-2-yl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135472921) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 5-(5-methylfuran-2-yl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-(5-methylfuran-2-yl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135472921
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name5-(5-methylfuran-2-yl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESC=CCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)o1)C1=C(CCCC1=O)N2
InChIInChI=1S/C19H19N3O3S/c1-3-9-26-19-21-17-16(18(24)22-19)15(13-8-7-10(2)25-13)14-11(20-17)5-4-6-12(14)23/h3,7-8,15H,1,4-6,9H2,2H3,(H2,20,21,22,24)
InChIKeyMEXBKIYCXWUGLD-UHFFFAOYSA-N
XLogP3.51
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methylfuran-2-yl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-(5-methylfuran-2-yl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135472921) is 5-(5-methylfuran-2-yl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 5-(5-methylfuran-2-yl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-(5-methylfuran-2-yl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is C=CCSc1nc2c(c(=O)[nH]1)C(c1ccc(C)o1)C1=C(CCCC1=O)N2.
What is the InChIKey of 5-(5-methylfuran-2-yl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is MEXBKIYCXWUGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-3-9-26-19-21-17-16(18(24)22-19)15(13-8-7-10(2)25-13)14-11(20-17)5-4-6-12(14)23/h3,7-8,15H,1,4-6,9H2,2H3,(H2,20,21,22,24).
What are the key properties of 5-(5-methylfuran-2-yl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione?
5-(5-methylfuran-2-yl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 369.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylfuran-2-yl)-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135472921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).