5,7-dichloro-4-[3-[(4-methoxyphenyl)carbamothioylamino]propylamino]quinoline-2-carboxylic acid

C21H20Cl2N4O3S — CID 142635732

IUPAC5,7-dichloro-4-[3-[(4-methoxyphenyl)carbamothioylamino]propylamino]quinoline-2-carboxylic acid
SMILESCOc1ccc(NC(=S)NCCCNc2cc(C(=O)O)nc3cc(Cl)cc(Cl)c23)cc1
InChIInChI=1S/C21H20Cl2N4O3S/c1-30-14-5-3-13(4-6-14)26-21(31)25-8-2-7-24-16-11-18(20(28)29)27-17-10-12(22)9-15(23)19(16)17/h3-6,9-11H,2,7-8H2,1H3,(H,24,27)(H,28,29)(H2,25,26,31)
InChIKeyATOYXQPQFJUUBH-UHFFFAOYSA-N
MW479.39 g/mol
LogP5.04
Rot. Bonds8

About 5,7-dichloro-4-[3-[(4-methoxyphenyl)carbamothioylamino]propylamino]quinoline-2-carboxylic acid

5,7-dichloro-4-[3-[(4-methoxyphenyl)carbamothioylamino]propylamino]quinoline-2-carboxylic acid (PubChem CID 142635732) has the molecular formula C21H20Cl2N4O3S and a molecular weight of 479.39 g/mol. Its IUPAC name is 5,7-dichloro-4-[3-[(4-methoxyphenyl)carbamothioylamino]propylamino]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name5,7-dichloro-4-[3-[(4-methoxyphenyl)carbamothioylamino]propylamino]quinoline-2-carboxylic acid
PubChem CID142635732
Molecular FormulaC21H20Cl2N4O3S
Molecular Weight479.39 g/mol
Exact Mass478.06
IUPAC Name5,7-dichloro-4-[3-[(4-methoxyphenyl)carbamothioylamino]propylamino]quinoline-2-carboxylic acid
SMILESCOc1ccc(NC(=S)NCCCNc2cc(C(=O)O)nc3cc(Cl)cc(Cl)c23)cc1
InChIInChI=1S/C21H20Cl2N4O3S/c1-30-14-5-3-13(4-6-14)26-21(31)25-8-2-7-24-16-11-18(20(28)29)27-17-10-12(22)9-15(23)19(16)17/h3-6,9-11H,2,7-8H2,1H3,(H,24,27)(H,28,29)(H2,25,26,31)
InChIKeyATOYXQPQFJUUBH-UHFFFAOYSA-N
XLogP5.04
TPSA95.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.39
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

5,7-dichloro-4-[3-[(4-phenoxyphenyl)carbamothioylamino]propoxy]quinoline-2-carboxylic acid
CID 142635714
1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea
CID 44544468
1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[3-[(4-methoxyphenyl)carbamothioylamino]propyl]acetamide
CID 174693805
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
1-(3-chloro-4-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649925
1-[3-(2-chlorophenyl)propyl]-3-(3-methoxyphenyl)thiourea
CID 100671376
2-[(2-carboxy-5,7-dichloroquinolin-4-yl)amino]ethyl-[[(2R)-5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]methyl]-methylazanium
CID 9499479
1-[2-(2,4-dichlorophenyl)ethyl]-3-(4-methoxyphenyl)urea
CID 108991031
1-[3-(4-fluorophenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 100673662
1-[3-(3-methoxyphenothiazin-10-yl)propyl]-3-phenylthiourea
CID 71331106
1-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 8615071

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-[3-[(4-methoxyphenyl)carbamothioylamino]propylamino]quinoline-2-carboxylic acid?
The IUPAC name of 5,7-dichloro-4-[3-[(4-methoxyphenyl)carbamothioylamino]propylamino]quinoline-2-carboxylic acid (CID 142635732) is 5,7-dichloro-4-[3-[(4-methoxyphenyl)carbamothioylamino]propylamino]quinoline-2-carboxylic acid.
What is the SMILES notation for 5,7-dichloro-4-[3-[(4-methoxyphenyl)carbamothioylamino]propylamino]quinoline-2-carboxylic acid?
The canonical SMILES for 5,7-dichloro-4-[3-[(4-methoxyphenyl)carbamothioylamino]propylamino]quinoline-2-carboxylic acid is COc1ccc(NC(=S)NCCCNc2cc(C(=O)O)nc3cc(Cl)cc(Cl)c23)cc1.
What is the InChIKey of 5,7-dichloro-4-[3-[(4-methoxyphenyl)carbamothioylamino]propylamino]quinoline-2-carboxylic acid?
The InChIKey is ATOYXQPQFJUUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O3S/c1-30-14-5-3-13(4-6-14)26-21(31)25-8-2-7-24-16-11-18(20(28)29)27-17-10-12(22)9-15(23)19(16)17/h3-6,9-11H,2,7-8H2,1H3,(H,24,27)(H,28,29)(H2,25,26,31).
What are the key properties of 5,7-dichloro-4-[3-[(4-methoxyphenyl)carbamothioylamino]propylamino]quinoline-2-carboxylic acid?
5,7-dichloro-4-[3-[(4-methoxyphenyl)carbamothioylamino]propylamino]quinoline-2-carboxylic acid has a molecular weight of 479.39 g/mol, XLogP of 5.04, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-[3-[(4-methoxyphenyl)carbamothioylamino]propylamino]quinoline-2-carboxylic acid is sourced from PubChem (CID 142635732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).