ethyl 6-butyl-7-octadecyl-4-oxo-1-sulfanylquinoline-3-carboxylate

C34H55NO3S — CID 22212761

IUPACethyl 6-butyl-7-octadecyl-4-oxo-1-sulfanylquinoline-3-carboxylate
SMILESCCCCCCCCCCCCCCCCCCc1cc2c(cc1CCCC)c(=O)c(C(=O)OCC)cn2S
InChIInChI=1S/C34H55NO3S/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-26-32-30(25-28(29)23-8-5-2)33(36)31(27-35(32)39)34(37)38-6-3/h25-27,39H,4-24H2,1-3H3
InChIKeyUBECKLCEZBHEHP-UHFFFAOYSA-N
MW557.89 g/mol
LogP10.02
Rot. Bonds22

About ethyl 6-butyl-7-octadecyl-4-oxo-1-sulfanylquinoline-3-carboxylate

ethyl 6-butyl-7-octadecyl-4-oxo-1-sulfanylquinoline-3-carboxylate (PubChem CID 22212761) has the molecular formula C34H55NO3S and a molecular weight of 557.89 g/mol. Its IUPAC name is ethyl 6-butyl-7-octadecyl-4-oxo-1-sulfanylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-butyl-7-octadecyl-4-oxo-1-sulfanylquinoline-3-carboxylate
PubChem CID22212761
Molecular FormulaC34H55NO3S
Molecular Weight557.89 g/mol
Exact Mass557.39
IUPAC Nameethyl 6-butyl-7-octadecyl-4-oxo-1-sulfanylquinoline-3-carboxylate
SMILESCCCCCCCCCCCCCCCCCCc1cc2c(cc1CCCC)c(=O)c(C(=O)OCC)cn2S
InChIInChI=1S/C34H55NO3S/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-26-32-30(25-28(29)23-8-5-2)33(36)31(27-35(32)39)34(37)38-6-3/h25-27,39H,4-24H2,1-3H3
InChIKeyUBECKLCEZBHEHP-UHFFFAOYSA-N
XLogP10.02
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.89
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-decoxy-7-ethoxy-4-oxo-1-(piperidine-1-carbonyl)quinoline-3-carboxylate
CID 127044224
ethyl 1-amino-6-ethoxy-4-oxoquinoline-3-carboxylate
CID 10850045
ethyl 3-butyl-1-methylindole-5-carboxylate
CID 21086101
ethyl 7-(dimethylaminodiazenyl)-4-oxo-1-pentylquinoline-3-carboxylate
CID 22749507
ethyl 2,5-dibutylbenzoate
CID 166059942
ethyl 3,4-dibutylbenzoate
CID 166060053
ethyl 1-cyclopropyl-6-fluoro-7-(4-hexadecylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 118588725
2,3,6,7,9,10-hexaheptylanthracene
CID 14089080
ethyl 1-hexyl-4-sulfanylidenequinoline-3-carboxylate
CID 129111778
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
diethyl 5-hexyl-2,3-diphenylbenzene-1,4-dicarboxylate
CID 21217000
ethyl 4-decyl-1-fluoropyrrole-2-carboxylate
CID 172768068

Frequently Asked Questions

What is the IUPAC name of ethyl 6-butyl-7-octadecyl-4-oxo-1-sulfanylquinoline-3-carboxylate?
The IUPAC name of ethyl 6-butyl-7-octadecyl-4-oxo-1-sulfanylquinoline-3-carboxylate (CID 22212761) is ethyl 6-butyl-7-octadecyl-4-oxo-1-sulfanylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-butyl-7-octadecyl-4-oxo-1-sulfanylquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-butyl-7-octadecyl-4-oxo-1-sulfanylquinoline-3-carboxylate is CCCCCCCCCCCCCCCCCCc1cc2c(cc1CCCC)c(=O)c(C(=O)OCC)cn2S.
What is the InChIKey of ethyl 6-butyl-7-octadecyl-4-oxo-1-sulfanylquinoline-3-carboxylate?
The InChIKey is UBECKLCEZBHEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55NO3S/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-26-32-30(25-28(29)23-8-5-2)33(36)31(27-35(32)39)34(37)38-6-3/h25-27,39H,4-24H2,1-3H3.
What are the key properties of ethyl 6-butyl-7-octadecyl-4-oxo-1-sulfanylquinoline-3-carboxylate?
ethyl 6-butyl-7-octadecyl-4-oxo-1-sulfanylquinoline-3-carboxylate has a molecular weight of 557.89 g/mol, XLogP of 10.02, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-butyl-7-octadecyl-4-oxo-1-sulfanylquinoline-3-carboxylate is sourced from PubChem (CID 22212761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).