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

C21H20N2O2S — CID 6223973

IUPAC(4E)-2-ethyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCCN1C/C(=C\c2sccc2C)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C21H20N2O2S/c1-3-23-11-14(10-18-13(2)8-9-26-18)20-16(12-23)19(21(24)25)15-6-4-5-7-17(15)22-20/h4-10H,3,11-12H2,1-2H3,(H,24,25)/b14-10+
InChIKeyUUJQAPLERRZZOW-GXDHUFHOSA-N
MW364.47 g/mol
LogP4.68
Rot. Bonds3

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

(4E)-2-ethyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (PubChem CID 6223973) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is (4E)-2-ethyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.

Molecular Properties

Compound Name(4E)-2-ethyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
PubChem CID6223973
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name(4E)-2-ethyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCCN1C/C(=C\c2sccc2C)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C21H20N2O2S/c1-3-23-11-14(10-18-13(2)8-9-26-18)20-16(12-23)19(21(24)25)15-6-4-5-7-17(15)22-20/h4-10H,3,11-12H2,1-2H3,(H,24,25)/b14-10+
InChIKeyUUJQAPLERRZZOW-GXDHUFHOSA-N
XLogP4.68
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4E)-2-ethyl-4-[(4-phenylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 8000397
(4E)-2-ethyl-4-[(2-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 7970745
4-[(4-tert-butylphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 3586638
(4Z)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 92932066
(4E)-2-ethyl-4-[(4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 6213107
(4E)-2-benzyl-4-[(2-methylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 7948059
(4Z)-2-ethyl-4-[(3-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 92931335
2-ethyl-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 3958781
(4E)-2-ethyl-4-[(4-propoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 8866776
4-[(4-butoxyphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 78585406
2-ethyl-4-[(1-propan-2-ylpyrazol-4-yl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 154741045
2-ethyl-4-[(4-hexoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 4966635

Frequently Asked Questions

What is the IUPAC name of (4E)-2-ethyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The IUPAC name of (4E)-2-ethyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (CID 6223973) is (4E)-2-ethyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.
What is the SMILES notation for (4E)-2-ethyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The canonical SMILES for (4E)-2-ethyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is CCN1C/C(=C\c2sccc2C)c2nc3ccccc3c(C(=O)O)c2C1.
What is the InChIKey of (4E)-2-ethyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The InChIKey is UUJQAPLERRZZOW-GXDHUFHOSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-3-23-11-14(10-18-13(2)8-9-26-18)20-16(12-23)19(21(24)25)15-6-4-5-7-17(15)22-20/h4-10H,3,11-12H2,1-2H3,(H,24,25)/b14-10+.
What are the key properties of (4E)-2-ethyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
(4E)-2-ethyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid has a molecular weight of 364.47 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-ethyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is sourced from PubChem (CID 6223973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).