2-[[2-(2,4-dichlorophenyl)-6-methylquinoline-4-carbothioyl]-methylamino]acetic acid

C20H16Cl2N2O2S — CID 14180711

IUPAC2-[[2-(2,4-dichlorophenyl)-6-methylquinoline-4-carbothioyl]-methylamino]acetic acid
SMILESCc1ccc2nc(-c3ccc(Cl)cc3Cl)cc(C(=S)N(C)CC(=O)O)c2c1
InChIInChI=1S/C20H16Cl2N2O2S/c1-11-3-6-17-14(7-11)15(20(27)24(2)10-19(25)26)9-18(23-17)13-5-4-12(21)8-16(13)22/h3-9H,10H2,1-2H3,(H,25,26)
InChIKeyGUPNRUQCXOKERZ-UHFFFAOYSA-N
MW419.33 g/mol
LogP5.21
Rot. Bonds4

About 2-[[2-(2,4-dichlorophenyl)-6-methylquinoline-4-carbothioyl]-methylamino]acetic acid

2-[[2-(2,4-dichlorophenyl)-6-methylquinoline-4-carbothioyl]-methylamino]acetic acid (PubChem CID 14180711) has the molecular formula C20H16Cl2N2O2S and a molecular weight of 419.33 g/mol. Its IUPAC name is 2-[[2-(2,4-dichlorophenyl)-6-methylquinoline-4-carbothioyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2,4-dichlorophenyl)-6-methylquinoline-4-carbothioyl]-methylamino]acetic acid
PubChem CID14180711
Molecular FormulaC20H16Cl2N2O2S
Molecular Weight419.33 g/mol
Exact Mass418.03
IUPAC Name2-[[2-(2,4-dichlorophenyl)-6-methylquinoline-4-carbothioyl]-methylamino]acetic acid
SMILESCc1ccc2nc(-c3ccc(Cl)cc3Cl)cc(C(=S)N(C)CC(=O)O)c2c1
InChIInChI=1S/C20H16Cl2N2O2S/c1-11-3-6-17-14(7-11)15(20(27)24(2)10-19(25)26)9-18(23-17)13-5-4-12(21)8-16(13)22/h3-9H,10H2,1-2H3,(H,25,26)
InChIKeyGUPNRUQCXOKERZ-UHFFFAOYSA-N
XLogP5.21
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.33
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dichlorophenyl)-6-methylquinoline-4-carbothioyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-(2,4-dichlorophenyl)-6-methylquinoline-4-carbothioyl]-methylamino]acetic acid (CID 14180711) is 2-[[2-(2,4-dichlorophenyl)-6-methylquinoline-4-carbothioyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2,4-dichlorophenyl)-6-methylquinoline-4-carbothioyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-(2,4-dichlorophenyl)-6-methylquinoline-4-carbothioyl]-methylamino]acetic acid is Cc1ccc2nc(-c3ccc(Cl)cc3Cl)cc(C(=S)N(C)CC(=O)O)c2c1.
What is the InChIKey of 2-[[2-(2,4-dichlorophenyl)-6-methylquinoline-4-carbothioyl]-methylamino]acetic acid?
The InChIKey is GUPNRUQCXOKERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O2S/c1-11-3-6-17-14(7-11)15(20(27)24(2)10-19(25)26)9-18(23-17)13-5-4-12(21)8-16(13)22/h3-9H,10H2,1-2H3,(H,25,26).
What are the key properties of 2-[[2-(2,4-dichlorophenyl)-6-methylquinoline-4-carbothioyl]-methylamino]acetic acid?
2-[[2-(2,4-dichlorophenyl)-6-methylquinoline-4-carbothioyl]-methylamino]acetic acid has a molecular weight of 419.33 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dichlorophenyl)-6-methylquinoline-4-carbothioyl]-methylamino]acetic acid is sourced from PubChem (CID 14180711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).