5,7-dichloro-4-(3-methoxy-3-phenylsulfanylpropoxy)quinoline-2-carboxylic acid

C20H17Cl2NO4S — CID 142634521

IUPAC5,7-dichloro-4-(3-methoxy-3-phenylsulfanylpropoxy)quinoline-2-carboxylic acid
SMILESCOC(CCOc1cc(C(=O)O)nc2cc(Cl)cc(Cl)c12)Sc1ccccc1
InChIInChI=1S/C20H17Cl2NO4S/c1-26-18(28-13-5-3-2-4-6-13)7-8-27-17-11-16(20(24)25)23-15-10-12(21)9-14(22)19(15)17/h2-6,9-11,18H,7-8H2,1H3,(H,24,25)
InChIKeyUOLMVYOQROSGHZ-UHFFFAOYSA-N
MW438.33 g/mol
LogP5.77
Rot. Bonds8

About 5,7-dichloro-4-(3-methoxy-3-phenylsulfanylpropoxy)quinoline-2-carboxylic acid

5,7-dichloro-4-(3-methoxy-3-phenylsulfanylpropoxy)quinoline-2-carboxylic acid (PubChem CID 142634521) has the molecular formula C20H17Cl2NO4S and a molecular weight of 438.33 g/mol. Its IUPAC name is 5,7-dichloro-4-(3-methoxy-3-phenylsulfanylpropoxy)quinoline-2-carboxylic acid.

Molecular Properties

Compound Name5,7-dichloro-4-(3-methoxy-3-phenylsulfanylpropoxy)quinoline-2-carboxylic acid
PubChem CID142634521
Molecular FormulaC20H17Cl2NO4S
Molecular Weight438.33 g/mol
Exact Mass437.03
IUPAC Name5,7-dichloro-4-(3-methoxy-3-phenylsulfanylpropoxy)quinoline-2-carboxylic acid
SMILESCOC(CCOc1cc(C(=O)O)nc2cc(Cl)cc(Cl)c12)Sc1ccccc1
InChIInChI=1S/C20H17Cl2NO4S/c1-26-18(28-13-5-3-2-4-6-13)7-8-27-17-11-16(20(24)25)23-15-10-12(21)9-14(22)19(15)17/h2-6,9-11,18H,7-8H2,1H3,(H,24,25)
InChIKeyUOLMVYOQROSGHZ-UHFFFAOYSA-N
XLogP5.77
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5,7-dichloro-4-[3-[(4-phenoxyphenyl)carbamothioylamino]propoxy]quinoline-2-carboxylic acid
CID 142635714
2-(diethylamino)ethyl 5,7-dichloro-4-phenylmethoxyquinoline-2-carboxylate
CID 19735189
4-(3-methoxypropoxy)quinoline-2-carboxylic acid
CID 55184879
5,7-dichloro-4-(diphenylcarbamoylamino)quinoline-2-carboxylic acid
CID 15871719
4-[(5,7-dichloro-4-methoxyquinoline-2-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 22184982
4-(2-carboxyethoxy)quinoline-2-carboxylic acid
CID 15166978
6-chloro-2-[2-(2-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid
CID 82168842
4-[butanoyl(methyl)amino]-5,7-dichloroquinoline-2-carboxylic acid
CID 54106263
5,7-dichloro-4-[3-[(4-methoxyphenyl)carbamothioylamino]propylamino]quinoline-2-carboxylic acid
CID 142635732
5,7-dichloro-4-[4-[(5R)-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-4-ium-1-yl]quinoline-2-carboxylic acid
CID 9499371
2-[2-(2-ethylphenoxy)ethyl]-6-(methylamino)pyrimidine-4-carboxylic acid
CID 82169776
4-(2-cyclobutylethoxy)quinoline-2-carboxylic acid
CID 106200390

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-(3-methoxy-3-phenylsulfanylpropoxy)quinoline-2-carboxylic acid?
The IUPAC name of 5,7-dichloro-4-(3-methoxy-3-phenylsulfanylpropoxy)quinoline-2-carboxylic acid (CID 142634521) is 5,7-dichloro-4-(3-methoxy-3-phenylsulfanylpropoxy)quinoline-2-carboxylic acid.
What is the SMILES notation for 5,7-dichloro-4-(3-methoxy-3-phenylsulfanylpropoxy)quinoline-2-carboxylic acid?
The canonical SMILES for 5,7-dichloro-4-(3-methoxy-3-phenylsulfanylpropoxy)quinoline-2-carboxylic acid is COC(CCOc1cc(C(=O)O)nc2cc(Cl)cc(Cl)c12)Sc1ccccc1.
What is the InChIKey of 5,7-dichloro-4-(3-methoxy-3-phenylsulfanylpropoxy)quinoline-2-carboxylic acid?
The InChIKey is UOLMVYOQROSGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO4S/c1-26-18(28-13-5-3-2-4-6-13)7-8-27-17-11-16(20(24)25)23-15-10-12(21)9-14(22)19(15)17/h2-6,9-11,18H,7-8H2,1H3,(H,24,25).
What are the key properties of 5,7-dichloro-4-(3-methoxy-3-phenylsulfanylpropoxy)quinoline-2-carboxylic acid?
5,7-dichloro-4-(3-methoxy-3-phenylsulfanylpropoxy)quinoline-2-carboxylic acid has a molecular weight of 438.33 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-(3-methoxy-3-phenylsulfanylpropoxy)quinoline-2-carboxylic acid is sourced from PubChem (CID 142634521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).