7-amino-6-(4-hydroxybutan-2-ylsulfanyl)-3,4-dihydro-1H-quinolin-2-one

C13H18N2O2S — CID 66105681

IUPAC7-amino-6-(4-hydroxybutan-2-ylsulfanyl)-3,4-dihydro-1H-quinolin-2-one
SMILESCC(CCO)Sc1cc2c(cc1N)NC(=O)CC2
InChIInChI=1S/C13H18N2O2S/c1-8(4-5-16)18-12-6-9-2-3-13(17)15-11(9)7-10(12)14/h6-8,16H,2-5,14H2,1H3,(H,15,17)
InChIKeyLOIABDYFHUJZIS-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.02
Rot. Bonds4

About 7-amino-6-(4-hydroxybutan-2-ylsulfanyl)-3,4-dihydro-1H-quinolin-2-one

7-amino-6-(4-hydroxybutan-2-ylsulfanyl)-3,4-dihydro-1H-quinolin-2-one (PubChem CID 66105681) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 7-amino-6-(4-hydroxybutan-2-ylsulfanyl)-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-amino-6-(4-hydroxybutan-2-ylsulfanyl)-3,4-dihydro-1H-quinolin-2-one
PubChem CID66105681
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name7-amino-6-(4-hydroxybutan-2-ylsulfanyl)-3,4-dihydro-1H-quinolin-2-one
SMILESCC(CCO)Sc1cc2c(cc1N)NC(=O)CC2
InChIInChI=1S/C13H18N2O2S/c1-8(4-5-16)18-12-6-9-2-3-13(17)15-11(9)7-10(12)14/h6-8,16H,2-5,14H2,1H3,(H,15,17)
InChIKeyLOIABDYFHUJZIS-UHFFFAOYSA-N
XLogP2.02
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(4-hydroxybutan-2-ylsulfanyl)-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-amino-6-(4-hydroxybutan-2-ylsulfanyl)-3,4-dihydro-1H-quinolin-2-one (CID 66105681) is 7-amino-6-(4-hydroxybutan-2-ylsulfanyl)-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-amino-6-(4-hydroxybutan-2-ylsulfanyl)-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-amino-6-(4-hydroxybutan-2-ylsulfanyl)-3,4-dihydro-1H-quinolin-2-one is CC(CCO)Sc1cc2c(cc1N)NC(=O)CC2.
What is the InChIKey of 7-amino-6-(4-hydroxybutan-2-ylsulfanyl)-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is LOIABDYFHUJZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-8(4-5-16)18-12-6-9-2-3-13(17)15-11(9)7-10(12)14/h6-8,16H,2-5,14H2,1H3,(H,15,17).
What are the key properties of 7-amino-6-(4-hydroxybutan-2-ylsulfanyl)-3,4-dihydro-1H-quinolin-2-one?
7-amino-6-(4-hydroxybutan-2-ylsulfanyl)-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 266.37 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(4-hydroxybutan-2-ylsulfanyl)-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 66105681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).