9-[3-(dimethylamino)prop-1-ynyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one

C17H18N2OS — CID 42605674

IUPAC9-[3-(dimethylamino)prop-1-ynyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
SMILESCN(C)CC#Cc1ccc2[nH]c(=O)c3c(c2c1)CCSC3
InChIInChI=1S/C17H18N2OS/c1-19(2)8-3-4-12-5-6-16-14(10-12)13-7-9-21-11-15(13)17(20)18-16/h5-6,10H,7-9,11H2,1-2H3,(H,18,20)
InChIKeyLTBUKWKRBZHOKJ-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.23
Rot. Bonds1

About 9-[3-(dimethylamino)prop-1-ynyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one

9-[3-(dimethylamino)prop-1-ynyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one (PubChem CID 42605674) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 9-[3-(dimethylamino)prop-1-ynyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one.

Molecular Properties

Compound Name9-[3-(dimethylamino)prop-1-ynyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
PubChem CID42605674
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name9-[3-(dimethylamino)prop-1-ynyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one
SMILESCN(C)CC#Cc1ccc2[nH]c(=O)c3c(c2c1)CCSC3
InChIInChI=1S/C17H18N2OS/c1-19(2)8-3-4-12-5-6-16-14(10-12)13-7-9-21-11-15(13)17(20)18-16/h5-6,10H,7-9,11H2,1-2H3,(H,18,20)
InChIKeyLTBUKWKRBZHOKJ-UHFFFAOYSA-N
XLogP2.23
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(dimethylamino)prop-1-ynyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
The IUPAC name of 9-[3-(dimethylamino)prop-1-ynyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one (CID 42605674) is 9-[3-(dimethylamino)prop-1-ynyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one.
What is the SMILES notation for 9-[3-(dimethylamino)prop-1-ynyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
The canonical SMILES for 9-[3-(dimethylamino)prop-1-ynyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one is CN(C)CC#Cc1ccc2[nH]c(=O)c3c(c2c1)CCSC3.
What is the InChIKey of 9-[3-(dimethylamino)prop-1-ynyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
The InChIKey is LTBUKWKRBZHOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-19(2)8-3-4-12-5-6-16-14(10-12)13-7-9-21-11-15(13)17(20)18-16/h5-6,10H,7-9,11H2,1-2H3,(H,18,20).
What are the key properties of 9-[3-(dimethylamino)prop-1-ynyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one?
9-[3-(dimethylamino)prop-1-ynyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one has a molecular weight of 298.41 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(dimethylamino)prop-1-ynyl]-1,2,4,6-tetrahydrothiopyrano[3,4-c]quinolin-5-one is sourced from PubChem (CID 42605674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).