6-chloro-4-(cyclobutylmethylsulfanyl)-3-propyl-1H-quinolin-2-one

C17H20ClNOS — CID 503388

IUPAC6-chloro-4-(cyclobutylmethylsulfanyl)-3-propyl-1H-quinolin-2-one
SMILESCCCc1c(SCC2CCC2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C17H20ClNOS/c1-2-4-13-16(21-10-11-5-3-6-11)14-9-12(18)7-8-15(14)19-17(13)20/h7-9,11H,2-6,10H2,1H3,(H,19,20)
InChIKeyDDHGQXDAUSBTMK-UHFFFAOYSA-N
MW321.87 g/mol
LogP5.03
Rot. Bonds5

About 6-chloro-4-(cyclobutylmethylsulfanyl)-3-propyl-1H-quinolin-2-one

6-chloro-4-(cyclobutylmethylsulfanyl)-3-propyl-1H-quinolin-2-one (PubChem CID 503388) has the molecular formula C17H20ClNOS and a molecular weight of 321.87 g/mol. Its IUPAC name is 6-chloro-4-(cyclobutylmethylsulfanyl)-3-propyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-4-(cyclobutylmethylsulfanyl)-3-propyl-1H-quinolin-2-one
PubChem CID503388
Molecular FormulaC17H20ClNOS
Molecular Weight321.87 g/mol
Exact Mass321.10
IUPAC Name6-chloro-4-(cyclobutylmethylsulfanyl)-3-propyl-1H-quinolin-2-one
SMILESCCCc1c(SCC2CCC2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C17H20ClNOS/c1-2-4-13-16(21-10-11-5-3-6-11)14-9-12(18)7-8-15(14)19-17(13)20/h7-9,11H,2-6,10H2,1H3,(H,19,20)
InChIKeyDDHGQXDAUSBTMK-UHFFFAOYSA-N
XLogP5.03
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.87
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(cyclobutylmethylsulfanyl)-3-propyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-4-(cyclobutylmethylsulfanyl)-3-propyl-1H-quinolin-2-one (CID 503388) is 6-chloro-4-(cyclobutylmethylsulfanyl)-3-propyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-4-(cyclobutylmethylsulfanyl)-3-propyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-4-(cyclobutylmethylsulfanyl)-3-propyl-1H-quinolin-2-one is CCCc1c(SCC2CCC2)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 6-chloro-4-(cyclobutylmethylsulfanyl)-3-propyl-1H-quinolin-2-one?
The InChIKey is DDHGQXDAUSBTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNOS/c1-2-4-13-16(21-10-11-5-3-6-11)14-9-12(18)7-8-15(14)19-17(13)20/h7-9,11H,2-6,10H2,1H3,(H,19,20).
What are the key properties of 6-chloro-4-(cyclobutylmethylsulfanyl)-3-propyl-1H-quinolin-2-one?
6-chloro-4-(cyclobutylmethylsulfanyl)-3-propyl-1H-quinolin-2-one has a molecular weight of 321.87 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(cyclobutylmethylsulfanyl)-3-propyl-1H-quinolin-2-one is sourced from PubChem (CID 503388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).