2-(2,4-dimethoxyphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide

C24H21N3O3S — CID 6875007

IUPAC2-(2,4-dimethoxyphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3sccc3C)c3ccccc3n2)c(OC)c1
InChIInChI=1S/C24H21N3O3S/c1-15-10-11-31-23(15)14-25-27-24(28)19-13-21(26-20-7-5-4-6-17(19)20)18-9-8-16(29-2)12-22(18)30-3/h4-14H,1-3H3,(H,27,28)/b25-14+
InChIKeyWSOQBKLBJDKFQQ-AFUMVMLFSA-N
MW431.52 g/mol
LogP5.05
Rot. Bonds6

About 2-(2,4-dimethoxyphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide

2-(2,4-dimethoxyphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide (PubChem CID 6875007) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
PubChem CID6875007
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name2-(2,4-dimethoxyphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N/N=C/c3sccc3C)c3ccccc3n2)c(OC)c1
InChIInChI=1S/C24H21N3O3S/c1-15-10-11-31-23(15)14-25-27-24(28)19-13-21(26-20-7-5-4-6-17(19)20)18-9-8-16(29-2)12-22(18)30-3/h4-14H,1-3H3,(H,27,28)/b25-14+
InChIKeyWSOQBKLBJDKFQQ-AFUMVMLFSA-N
XLogP5.05
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide (CID 6875007) is 2-(2,4-dimethoxyphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)N/N=C/c3sccc3C)c3ccccc3n2)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide?
The InChIKey is WSOQBKLBJDKFQQ-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-15-10-11-31-23(15)14-25-27-24(28)19-13-21(26-20-7-5-4-6-17(19)20)18-9-8-16(29-2)12-22(18)30-3/h4-14H,1-3H3,(H,27,28)/b25-14+.
What are the key properties of 2-(2,4-dimethoxyphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide?
2-(2,4-dimethoxyphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 6875007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).