9-(1-methylpyrrolidin-3-yl)oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one

C17H20N2O2S — CID 42606952

IUPAC9-(1-methylpyrrolidin-3-yl)oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
SMILESCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)C1
InChIInChI=1S/C17H20N2O2S/c1-19-6-4-12(9-19)21-11-2-3-16-14(8-11)13-5-7-22-10-15(13)17(20)18-16/h2-3,8,12H,4-7,9-10H2,1H3,(H,18,20)
InChIKeyMZMNVUWLVNEJLV-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.40
Rot. Bonds2

About 9-(1-methylpyrrolidin-3-yl)oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one

9-(1-methylpyrrolidin-3-yl)oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one (PubChem CID 42606952) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 9-(1-methylpyrrolidin-3-yl)oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one.

Molecular Properties

Compound Name9-(1-methylpyrrolidin-3-yl)oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
PubChem CID42606952
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name9-(1-methylpyrrolidin-3-yl)oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
SMILESCN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)C1
InChIInChI=1S/C17H20N2O2S/c1-19-6-4-12(9-19)21-11-2-3-16-14(8-11)13-5-7-22-10-15(13)17(20)18-16/h2-3,8,12H,4-7,9-10H2,1H3,(H,18,20)
InChIKeyMZMNVUWLVNEJLV-UHFFFAOYSA-N
XLogP2.40
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(1-methylpyrrolidin-3-yl)oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
The IUPAC name of 9-(1-methylpyrrolidin-3-yl)oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one (CID 42606952) is 9-(1-methylpyrrolidin-3-yl)oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one.
What is the SMILES notation for 9-(1-methylpyrrolidin-3-yl)oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
The canonical SMILES for 9-(1-methylpyrrolidin-3-yl)oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one is CN1CCC(Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)C1.
What is the InChIKey of 9-(1-methylpyrrolidin-3-yl)oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
The InChIKey is MZMNVUWLVNEJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-19-6-4-12(9-19)21-11-2-3-16-14(8-11)13-5-7-22-10-15(13)17(20)18-16/h2-3,8,12H,4-7,9-10H2,1H3,(H,18,20).
What are the key properties of 9-(1-methylpyrrolidin-3-yl)oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
9-(1-methylpyrrolidin-3-yl)oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one has a molecular weight of 316.43 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1-methylpyrrolidin-3-yl)oxy-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one is sourced from PubChem (CID 42606952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).