4-(aminomethyl)-N,3-dimethyl-N-(2-thiophen-2-ylphenyl)benzamide;8-fluoro-4-(2-hydroxyethyl)-3-oxo-2H-quinoxaline-1-carboxylic acid

C31H31FN4O5S — CID 172806869

IUPAC4-(aminomethyl)-N,3-dimethyl-N-(2-thiophen-2-ylphenyl)benzamide;8-fluoro-4-(2-hydroxyethyl)-3-oxo-2H-quinoxaline-1-carboxylic acid
SMILESCc1cc(C(=O)N(C)c2ccccc2-c2cccs2)ccc1CN.O=C1CN(C(=O)O)c2c(F)cccc2N1CCO
InChIInChI=1S/C20H20N2OS.C11H11FN2O4/c1-14-12-15(9-10-16(14)13-21)20(23)22(2)18-7-4-3-6-17(18)19-8-5-11-24-19;12-7-2-1-3-8-10(7)14(11(17)18)6-9(16)13(8)4-5-15/h3-12H,13,21H2,1-2H3;1-3,15H,4-6H2,(H,17,18)
InChIKeyRPZZYEXZZBNXAP-UHFFFAOYSA-N
MW590.68 g/mol
LogP5.11
Rot. Bonds6

About 4-(aminomethyl)-N,3-dimethyl-N-(2-thiophen-2-ylphenyl)benzamide;8-fluoro-4-(2-hydroxyethyl)-3-oxo-2H-quinoxaline-1-carboxylic acid

4-(aminomethyl)-N,3-dimethyl-N-(2-thiophen-2-ylphenyl)benzamide;8-fluoro-4-(2-hydroxyethyl)-3-oxo-2H-quinoxaline-1-carboxylic acid (PubChem CID 172806869) has the molecular formula C31H31FN4O5S and a molecular weight of 590.68 g/mol. Its IUPAC name is 4-(aminomethyl)-N,3-dimethyl-N-(2-thiophen-2-ylphenyl)benzamide;8-fluoro-4-(2-hydroxyethyl)-3-oxo-2H-quinoxaline-1-carboxylic acid.

Molecular Properties

Compound Name4-(aminomethyl)-N,3-dimethyl-N-(2-thiophen-2-ylphenyl)benzamide;8-fluoro-4-(2-hydroxyethyl)-3-oxo-2H-quinoxaline-1-carboxylic acid
PubChem CID172806869
Molecular FormulaC31H31FN4O5S
Molecular Weight590.68 g/mol
Exact Mass590.20
IUPAC Name4-(aminomethyl)-N,3-dimethyl-N-(2-thiophen-2-ylphenyl)benzamide;8-fluoro-4-(2-hydroxyethyl)-3-oxo-2H-quinoxaline-1-carboxylic acid
SMILESCc1cc(C(=O)N(C)c2ccccc2-c2cccs2)ccc1CN.O=C1CN(C(=O)O)c2c(F)cccc2N1CCO
InChIInChI=1S/C20H20N2OS.C11H11FN2O4/c1-14-12-15(9-10-16(14)13-21)20(23)22(2)18-7-4-3-6-17(18)19-8-5-11-24-19;12-7-2-1-3-8-10(7)14(11(17)18)6-9(16)13(8)4-5-15/h3-12H,13,21H2,1-2H3;1-3,15H,4-6H2,(H,17,18)
InChIKeyRPZZYEXZZBNXAP-UHFFFAOYSA-N
XLogP5.11
TPSA127.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N,3-dimethyl-N-(2-thiophen-2-ylphenyl)benzamide;8-fluoro-4-(2-hydroxyethyl)-3-oxo-2H-quinoxaline-1-carboxylic acid?
The IUPAC name of 4-(aminomethyl)-N,3-dimethyl-N-(2-thiophen-2-ylphenyl)benzamide;8-fluoro-4-(2-hydroxyethyl)-3-oxo-2H-quinoxaline-1-carboxylic acid (CID 172806869) is 4-(aminomethyl)-N,3-dimethyl-N-(2-thiophen-2-ylphenyl)benzamide;8-fluoro-4-(2-hydroxyethyl)-3-oxo-2H-quinoxaline-1-carboxylic acid.
What is the SMILES notation for 4-(aminomethyl)-N,3-dimethyl-N-(2-thiophen-2-ylphenyl)benzamide;8-fluoro-4-(2-hydroxyethyl)-3-oxo-2H-quinoxaline-1-carboxylic acid?
The canonical SMILES for 4-(aminomethyl)-N,3-dimethyl-N-(2-thiophen-2-ylphenyl)benzamide;8-fluoro-4-(2-hydroxyethyl)-3-oxo-2H-quinoxaline-1-carboxylic acid is Cc1cc(C(=O)N(C)c2ccccc2-c2cccs2)ccc1CN.O=C1CN(C(=O)O)c2c(F)cccc2N1CCO.
What is the InChIKey of 4-(aminomethyl)-N,3-dimethyl-N-(2-thiophen-2-ylphenyl)benzamide;8-fluoro-4-(2-hydroxyethyl)-3-oxo-2H-quinoxaline-1-carboxylic acid?
The InChIKey is RPZZYEXZZBNXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS.C11H11FN2O4/c1-14-12-15(9-10-16(14)13-21)20(23)22(2)18-7-4-3-6-17(18)19-8-5-11-24-19;12-7-2-1-3-8-10(7)14(11(17)18)6-9(16)13(8)4-5-15/h3-12H,13,21H2,1-2H3;1-3,15H,4-6H2,(H,17,18).
What are the key properties of 4-(aminomethyl)-N,3-dimethyl-N-(2-thiophen-2-ylphenyl)benzamide;8-fluoro-4-(2-hydroxyethyl)-3-oxo-2H-quinoxaline-1-carboxylic acid?
4-(aminomethyl)-N,3-dimethyl-N-(2-thiophen-2-ylphenyl)benzamide;8-fluoro-4-(2-hydroxyethyl)-3-oxo-2H-quinoxaline-1-carboxylic acid has a molecular weight of 590.68 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N,3-dimethyl-N-(2-thiophen-2-ylphenyl)benzamide;8-fluoro-4-(2-hydroxyethyl)-3-oxo-2H-quinoxaline-1-carboxylic acid is sourced from PubChem (CID 172806869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).