(4E)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

C23H22N2O2S — CID 6213107

IUPAC(4E)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCCN1C/C(=C\c2ccc(SC)cc2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C23H22N2O2S/c1-3-25-13-16(12-15-8-10-17(28-2)11-9-15)22-19(14-25)21(23(26)27)18-6-4-5-7-20(18)24-22/h4-12H,3,13-14H2,1-2H3,(H,26,27)/b16-12+
InChIKeyXAURXUWWDWVQHT-FOWTUZBSSA-N
MW390.51 g/mol
LogP5.03
Rot. Bonds4

About (4E)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

(4E)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (PubChem CID 6213107) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is (4E)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.

Molecular Properties

Compound Name(4E)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
PubChem CID6213107
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name(4E)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCCN1C/C(=C\c2ccc(SC)cc2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C23H22N2O2S/c1-3-25-13-16(12-15-8-10-17(28-2)11-9-15)22-19(14-25)21(23(26)27)18-6-4-5-7-20(18)24-22/h4-12H,3,13-14H2,1-2H3,(H,26,27)/b16-12+
InChIKeyXAURXUWWDWVQHT-FOWTUZBSSA-N
XLogP5.03
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The IUPAC name of (4E)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (CID 6213107) is (4E)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.
What is the SMILES notation for (4E)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The canonical SMILES for (4E)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is CCN1C/C(=C\c2ccc(SC)cc2)c2nc3ccccc3c(C(=O)O)c2C1.
What is the InChIKey of (4E)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The InChIKey is XAURXUWWDWVQHT-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-3-25-13-16(12-15-8-10-17(28-2)11-9-15)22-19(14-25)21(23(26)27)18-6-4-5-7-20(18)24-22/h4-12H,3,13-14H2,1-2H3,(H,26,27)/b16-12+.
What are the key properties of (4E)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
(4E)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid has a molecular weight of 390.51 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is sourced from PubChem (CID 6213107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).