ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate

C18H23NO2S — CID 129111778

IUPACethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate
SMILESCCCCCCn1cc(C(=O)OCC)c(=S)c2ccccc21
InChIInChI=1S/C18H23NO2S/c1-3-5-6-9-12-19-13-15(18(20)21-4-2)17(22)14-10-7-8-11-16(14)19/h7-8,10-11,13H,3-6,9,12H2,1-2H3
InChIKeyWZVVBTRXDWUINF-UHFFFAOYSA-N
MW317.45 g/mol
LogP5.13
Rot. Bonds7

About ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate

ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate (PubChem CID 129111778) has the molecular formula C18H23NO2S and a molecular weight of 317.45 g/mol. Its IUPAC name is ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate
PubChem CID129111778
Molecular FormulaC18H23NO2S
Molecular Weight317.45 g/mol
Exact Mass317.14
IUPAC Nameethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate
SMILESCCCCCCn1cc(C(=O)OCC)c(=S)c2ccccc21
InChIInChI=1S/C18H23NO2S/c1-3-5-6-9-12-19-13-15(18(20)21-4-2)17(22)14-10-7-8-11-16(14)19/h7-8,10-11,13H,3-6,9,12H2,1-2H3
InChIKeyWZVVBTRXDWUINF-UHFFFAOYSA-N
XLogP5.13
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.45
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-tridecanoylindol-1-yl)butanoate
CID 22400496
ethyl 4-(3-dodecanoylindol-1-yl)butanoate
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2-(1-dodecylindol-3-yl)-2-oxoacetamide
CID 174644392
(4-methylphenyl)-(1-pentylindol-3-yl)methanone
CID 170857148
ethyl 4-[3-(nonylcarbamoyl)indol-1-yl]butanoate
CID 22400562
hexyl 1-methylindole-3-carboxylate
CID 135057842
4-(3-tridecanoylindol-1-yl)butanoic acid
CID 22400493
(1-decylindol-3-yl)-(4-iodophenyl)methanone
CID 170857204
ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate
CID 11580110
(1-butylindol-3-yl) propanoate
CID 174769322
(1-decylindol-3-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 170857208
(4-ethoxynaphthalen-1-yl)-(1-pentylindol-3-yl)methanone
CID 45267043

Frequently Asked Questions

What is the IUPAC name of ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate?
The IUPAC name of ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate (CID 129111778) is ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate?
The canonical SMILES for ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate is CCCCCCn1cc(C(=O)OCC)c(=S)c2ccccc21.
What is the InChIKey of ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate?
The InChIKey is WZVVBTRXDWUINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2S/c1-3-5-6-9-12-19-13-15(18(20)21-4-2)17(22)14-10-7-8-11-16(14)19/h7-8,10-11,13H,3-6,9,12H2,1-2H3.
What are the key properties of ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate?
ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate has a molecular weight of 317.45 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate is sourced from PubChem (CID 129111778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).