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

C26H21Cl2N3O4S — CID 142635714

IUPAC5,7-dichloro-4-[3-[(4-phenoxyphenyl)carbamothioylamino]propoxy]quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(OCCCNC(=S)Nc2ccc(Oc3ccccc3)cc2)c2c(Cl)cc(Cl)cc2n1
InChIInChI=1S/C26H21Cl2N3O4S/c27-16-13-20(28)24-21(14-16)31-22(25(32)33)15-23(24)34-12-4-11-29-26(36)30-17-7-9-19(10-8-17)35-18-5-2-1-3-6-18/h1-3,5-10,13-15H,4,11-12H2,(H,32,33)(H2,29,30,36)
InChIKeyQAPAFAXQTUQRSF-UHFFFAOYSA-N
MW542.44 g/mol
LogP6.79
Rot. Bonds9

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

5,7-dichloro-4-[3-[(4-phenoxyphenyl)carbamothioylamino]propoxy]quinoline-2-carboxylic acid (PubChem CID 142635714) has the molecular formula C26H21Cl2N3O4S and a molecular weight of 542.44 g/mol. Its IUPAC name is 5,7-dichloro-4-[3-[(4-phenoxyphenyl)carbamothioylamino]propoxy]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name5,7-dichloro-4-[3-[(4-phenoxyphenyl)carbamothioylamino]propoxy]quinoline-2-carboxylic acid
PubChem CID142635714
Molecular FormulaC26H21Cl2N3O4S
Molecular Weight542.44 g/mol
Exact Mass541.06
IUPAC Name5,7-dichloro-4-[3-[(4-phenoxyphenyl)carbamothioylamino]propoxy]quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(OCCCNC(=S)Nc2ccc(Oc3ccccc3)cc2)c2c(Cl)cc(Cl)cc2n1
InChIInChI=1S/C26H21Cl2N3O4S/c27-16-13-20(28)24-21(14-16)31-22(25(32)33)15-23(24)34-12-4-11-29-26(36)30-17-7-9-19(10-8-17)35-18-5-2-1-3-6-18/h1-3,5-10,13-15H,4,11-12H2,(H,32,33)(H2,29,30,36)
InChIKeyQAPAFAXQTUQRSF-UHFFFAOYSA-N
XLogP6.79
TPSA92.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 56.79
H-Bond Donors ≤ 53
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-methoxyphenyl)carbamothioylamino]propylamino]quinoline-2-carboxylic acid
CID 142635732
5,7-dichloro-4-(3-methoxy-3-phenylsulfanylpropoxy)quinoline-2-carboxylic acid
CID 142634521
1-[2-(2-chlorophenoxy)ethyl]-3-phenylthiourea
CID 4592854
1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea
CID 9238435
2-[5-[2-(2,4-dichlorophenoxy)phenyl]tetrazol-5-yl]-N-[3-[(4-methoxyphenyl)carbamothioylamino]propyl]acetamide
CID 174693805
N-[4-(2-phenoxyethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide
CID 10135570
1-[2-(2-methoxyphenoxy)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8680445
1-[2-(2-chlorophenoxy)ethyl]-3-(4-fluorophenyl)thiourea
CID 100749849
1-[2-(2-fluorophenoxy)ethyl]-3-(4-phenoxyphenyl)urea
CID 112970293
N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide
CID 134087190
N-[3-[3-[(3-chlorophenyl)carbamothioylamino]propoxy]phenyl]acetamide
CID 3719601
1-(4-ethoxyphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684433

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-[3-[(4-phenoxyphenyl)carbamothioylamino]propoxy]quinoline-2-carboxylic acid?
The IUPAC name of 5,7-dichloro-4-[3-[(4-phenoxyphenyl)carbamothioylamino]propoxy]quinoline-2-carboxylic acid (CID 142635714) is 5,7-dichloro-4-[3-[(4-phenoxyphenyl)carbamothioylamino]propoxy]quinoline-2-carboxylic acid.
What is the SMILES notation for 5,7-dichloro-4-[3-[(4-phenoxyphenyl)carbamothioylamino]propoxy]quinoline-2-carboxylic acid?
The canonical SMILES for 5,7-dichloro-4-[3-[(4-phenoxyphenyl)carbamothioylamino]propoxy]quinoline-2-carboxylic acid is O=C(O)c1cc(OCCCNC(=S)Nc2ccc(Oc3ccccc3)cc2)c2c(Cl)cc(Cl)cc2n1.
What is the InChIKey of 5,7-dichloro-4-[3-[(4-phenoxyphenyl)carbamothioylamino]propoxy]quinoline-2-carboxylic acid?
The InChIKey is QAPAFAXQTUQRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O4S/c27-16-13-20(28)24-21(14-16)31-22(25(32)33)15-23(24)34-12-4-11-29-26(36)30-17-7-9-19(10-8-17)35-18-5-2-1-3-6-18/h1-3,5-10,13-15H,4,11-12H2,(H,32,33)(H2,29,30,36).
What are the key properties of 5,7-dichloro-4-[3-[(4-phenoxyphenyl)carbamothioylamino]propoxy]quinoline-2-carboxylic acid?
5,7-dichloro-4-[3-[(4-phenoxyphenyl)carbamothioylamino]propoxy]quinoline-2-carboxylic acid has a molecular weight of 542.44 g/mol, XLogP of 6.79, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-[3-[(4-phenoxyphenyl)carbamothioylamino]propoxy]quinoline-2-carboxylic acid is sourced from PubChem (CID 142635714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).