8-chloro-3-(cyclopropanecarbonyl)-5-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one

C20H19ClN2O3S — CID 138716458

IUPAC8-chloro-3-(cyclopropanecarbonyl)-5-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one
SMILESCCc1ccc(Cl)c2[nH]c(SCc3cc(C)on3)c(C(=O)C3CC3)c(=O)c12
InChIInChI=1S/C20H19ClN2O3S/c1-3-11-6-7-14(21)17-15(11)19(25)16(18(24)12-4-5-12)20(22-17)27-9-13-8-10(2)26-23-13/h6-8,12H,3-5,9H2,1-2H3,(H,22,25)
InChIKeyFXBVLBZSUXQAMJ-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.93
Rot. Bonds6

About 8-chloro-3-(cyclopropanecarbonyl)-5-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one

8-chloro-3-(cyclopropanecarbonyl)-5-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one (PubChem CID 138716458) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is 8-chloro-3-(cyclopropanecarbonyl)-5-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name8-chloro-3-(cyclopropanecarbonyl)-5-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one
PubChem CID138716458
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name8-chloro-3-(cyclopropanecarbonyl)-5-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one
SMILESCCc1ccc(Cl)c2[nH]c(SCc3cc(C)on3)c(C(=O)C3CC3)c(=O)c12
InChIInChI=1S/C20H19ClN2O3S/c1-3-11-6-7-14(21)17-15(11)19(25)16(18(24)12-4-5-12)20(22-17)27-9-13-8-10(2)26-23-13/h6-8,12H,3-5,9H2,1-2H3,(H,22,25)
InChIKeyFXBVLBZSUXQAMJ-UHFFFAOYSA-N
XLogP4.93
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-chloro-3-(cyclopropanecarbonyl)-5-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one with MolForge

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Related Compounds

3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-1H-quinolin-4-one
CID 134206050
5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one
CID 134206080
5,8-dichloro-3-(cyclopropanecarbonyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-1H-quinolin-4-one
CID 134206084
5,8-dichloro-2-[2-(5-methyl-1,2-oxazol-3-yl)ethylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one
CID 134220680
5,8-dichloro-3-(cyclopropanecarbonyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one
CID 134220756
3-benzoyl-5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one
CID 138715726
5,8-dichloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-3-(2-methylpropanoyl)-1H-quinolin-4-one
CID 138715864
3-(cyclopropanecarbonyl)-5,8-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-1H-quinolin-4-one
CID 145452571
8-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-3-(2-methylpropanoyl)-5-methylsulfonyl-1H-quinolin-4-one
CID 176386225

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(cyclopropanecarbonyl)-5-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one?
The IUPAC name of 8-chloro-3-(cyclopropanecarbonyl)-5-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one (CID 138716458) is 8-chloro-3-(cyclopropanecarbonyl)-5-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one.
What is the SMILES notation for 8-chloro-3-(cyclopropanecarbonyl)-5-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one?
The canonical SMILES for 8-chloro-3-(cyclopropanecarbonyl)-5-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one is CCc1ccc(Cl)c2[nH]c(SCc3cc(C)on3)c(C(=O)C3CC3)c(=O)c12.
What is the InChIKey of 8-chloro-3-(cyclopropanecarbonyl)-5-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one?
The InChIKey is FXBVLBZSUXQAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-3-11-6-7-14(21)17-15(11)19(25)16(18(24)12-4-5-12)20(22-17)27-9-13-8-10(2)26-23-13/h6-8,12H,3-5,9H2,1-2H3,(H,22,25).
What are the key properties of 8-chloro-3-(cyclopropanecarbonyl)-5-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one?
8-chloro-3-(cyclopropanecarbonyl)-5-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one has a molecular weight of 402.90 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(cyclopropanecarbonyl)-5-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1H-quinolin-4-one is sourced from PubChem (CID 138716458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).