3-acetyl-2-propylsulfanyl-1H-quinolin-4-one

C14H15NO2S — CID 12021410

IUPAC3-acetyl-2-propylsulfanyl-1H-quinolin-4-one
SMILESCCCSc1[nH]c2ccccc2c(=O)c1C(C)=O
InChIInChI=1S/C14H15NO2S/c1-3-8-18-14-12(9(2)16)13(17)10-6-4-5-7-11(10)15-14/h4-7H,3,8H2,1-2H3,(H,15,17)
InChIKeyNSIMRXUUHKIQEL-UHFFFAOYSA-N
MW261.35 g/mol
LogP3.23
Rot. Bonds4

About 3-acetyl-2-propylsulfanyl-1H-quinolin-4-one

3-acetyl-2-propylsulfanyl-1H-quinolin-4-one (PubChem CID 12021410) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-acetyl-2-propylsulfanyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-acetyl-2-propylsulfanyl-1H-quinolin-4-one
PubChem CID12021410
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Name3-acetyl-2-propylsulfanyl-1H-quinolin-4-one
SMILESCCCSc1[nH]c2ccccc2c(=O)c1C(C)=O
InChIInChI=1S/C14H15NO2S/c1-3-8-18-14-12(9(2)16)13(17)10-6-4-5-7-11(10)15-14/h4-7H,3,8H2,1-2H3,(H,15,17)
InChIKeyNSIMRXUUHKIQEL-UHFFFAOYSA-N
XLogP3.23
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-benzylsulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937719
methyl 2-[2-(diethylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 22424267
3-acetyl-2-methylsulfinyl-1H-quinolin-4-one
CID 121012160
ethyl 2-[(4-methoxyphenyl)methylsulfanyl]-4-oxo-1H-quinoline-3-carboxylate
CID 14885000
methyl 2-[2-(benzylamino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937761
3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylsulfanyl-1H-quinolin-4-one
CID 137316297
methyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937709
3-acetyl-4-methyl-1H-quinolin-2-one
CID 102153269
1-[2-[methyl(propyl)amino]-1H-indol-3-yl]ethanone
CID 115146259
methyl 2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937691
1-[2-[ethyl(methyl)amino]-1H-indol-3-yl]ethanone
CID 115146258
10H-acridin-9-one;ethane
CID 91525380

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-propylsulfanyl-1H-quinolin-4-one?
The IUPAC name of 3-acetyl-2-propylsulfanyl-1H-quinolin-4-one (CID 12021410) is 3-acetyl-2-propylsulfanyl-1H-quinolin-4-one.
What is the SMILES notation for 3-acetyl-2-propylsulfanyl-1H-quinolin-4-one?
The canonical SMILES for 3-acetyl-2-propylsulfanyl-1H-quinolin-4-one is CCCSc1[nH]c2ccccc2c(=O)c1C(C)=O.
What is the InChIKey of 3-acetyl-2-propylsulfanyl-1H-quinolin-4-one?
The InChIKey is NSIMRXUUHKIQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-3-8-18-14-12(9(2)16)13(17)10-6-4-5-7-11(10)15-14/h4-7H,3,8H2,1-2H3,(H,15,17).
What are the key properties of 3-acetyl-2-propylsulfanyl-1H-quinolin-4-one?
3-acetyl-2-propylsulfanyl-1H-quinolin-4-one has a molecular weight of 261.35 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-propylsulfanyl-1H-quinolin-4-one is sourced from PubChem (CID 12021410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).