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

C24H24N2O3S — CID 60603794

IUPAC(4Z)-2-ethyl-4-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCCN1C/C(=C/c2ccc(SC)c(OC)c2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C24H24N2O3S/c1-4-26-13-16(11-15-9-10-21(30-3)20(12-15)29-2)23-18(14-26)22(24(27)28)17-7-5-6-8-19(17)25-23/h5-12H,4,13-14H2,1-3H3,(H,27,28)/b16-11-
InChIKeyPOBXRTXKJXQKOY-WJDWOHSUSA-N
MW420.53 g/mol
LogP5.04
Rot. Bonds5

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

(4Z)-2-ethyl-4-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (PubChem CID 60603794) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is (4Z)-2-ethyl-4-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.

Molecular Properties

Compound Name(4Z)-2-ethyl-4-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
PubChem CID60603794
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name(4Z)-2-ethyl-4-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCCN1C/C(=C/c2ccc(SC)c(OC)c2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C24H24N2O3S/c1-4-26-13-16(11-15-9-10-21(30-3)20(12-15)29-2)23-18(14-26)22(24(27)28)17-7-5-6-8-19(17)25-23/h5-12H,4,13-14H2,1-3H3,(H,27,28)/b16-11-
InChIKeyPOBXRTXKJXQKOY-WJDWOHSUSA-N
XLogP5.04
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4Z)-2-ethyl-4-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid with MolForge

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Related Compounds

(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
2-ethyl-4-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 3958781
(4Z)-2-ethyl-4-[(3-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 92931335
(4E)-2-ethyl-4-[(4-phenylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 8000397
4-[(4-tert-butylphenyl)methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 3586638
(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
(4E)-2-ethyl-4-[(2-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 7970745
(4Z)-4-[[4-(1-cyanoethoxy)phenyl]methylidene]-2-ethyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 56521700
2-ethyl-4-[(4-hexoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 4966635
2-benzyl-4-[(4-methoxyphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 5135933

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-ethyl-4-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The IUPAC name of (4Z)-2-ethyl-4-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (CID 60603794) is (4Z)-2-ethyl-4-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.
What is the SMILES notation for (4Z)-2-ethyl-4-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The canonical SMILES for (4Z)-2-ethyl-4-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is CCN1C/C(=C/c2ccc(SC)c(OC)c2)c2nc3ccccc3c(C(=O)O)c2C1.
What is the InChIKey of (4Z)-2-ethyl-4-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The InChIKey is POBXRTXKJXQKOY-WJDWOHSUSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-4-26-13-16(11-15-9-10-21(30-3)20(12-15)29-2)23-18(14-26)22(24(27)28)17-7-5-6-8-19(17)25-23/h5-12H,4,13-14H2,1-3H3,(H,27,28)/b16-11-.
What are the key properties of (4Z)-2-ethyl-4-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
(4Z)-2-ethyl-4-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid has a molecular weight of 420.53 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-ethyl-4-[(3-methoxy-4-methylsulfanylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is sourced from PubChem (CID 60603794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).