(4E)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

C19H16N2O2S — CID 6055200

IUPAC(4E)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCN1C/C(=C\c2cccs2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C19H16N2O2S/c1-21-10-12(9-13-5-4-8-24-13)18-15(11-21)17(19(22)23)14-6-2-3-7-16(14)20-18/h2-9H,10-11H2,1H3,(H,22,23)/b12-9+
InChIKeyXBFZKVYBAXNXDS-FMIVXFBMSA-N
MW336.42 g/mol
LogP3.98
Rot. Bonds2

About (4E)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid

(4E)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (PubChem CID 6055200) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is (4E)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.

Molecular Properties

Compound Name(4E)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
PubChem CID6055200
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name(4E)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
SMILESCN1C/C(=C\c2cccs2)c2nc3ccccc3c(C(=O)O)c2C1
InChIInChI=1S/C19H16N2O2S/c1-21-10-12(9-13-5-4-8-24-13)18-15(11-21)17(19(22)23)14-6-2-3-7-16(14)20-18/h2-9H,10-11H2,1H3,(H,22,23)/b12-9+
InChIKeyXBFZKVYBAXNXDS-FMIVXFBMSA-N
XLogP3.98
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4E)-2-methyl-4-[(4-methylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 8864603
(4E)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 8864440
2-methyl-4-[[4-(1,2,4-triazol-1-yl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 91942254
(4E)-4-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-methyl-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 39885559
(4-phenylpiperazin-1-yl)-[(3E)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinolin-9-yl]methanone
CID 55555498
(4E)-2-ethyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 6223973
(4E)-2-ethyl-4-[(2-fluorophenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 7970745
N-[[1-[(3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carbonyl]piperidin-4-yl]methyl]acetamide
CID 55781255
N-(2-methylsulfonylethyl)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 71886944
[4-(cyclopropylmethyl)piperazin-1-yl]-[(3Z)-3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinolin-9-yl]methanone
CID 55901268
naphthalen-1-ylmethyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4619663
(4E)-2-ethyl-4-[(4-phenylphenyl)methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 8000397

Frequently Asked Questions

What is the IUPAC name of (4E)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The IUPAC name of (4E)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid (CID 6055200) is (4E)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid.
What is the SMILES notation for (4E)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The canonical SMILES for (4E)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is CN1C/C(=C\c2cccs2)c2nc3ccccc3c(C(=O)O)c2C1.
What is the InChIKey of (4E)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
The InChIKey is XBFZKVYBAXNXDS-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-21-10-12(9-13-5-4-8-24-13)18-15(11-21)17(19(22)23)14-6-2-3-7-16(14)20-18/h2-9H,10-11H2,1H3,(H,22,23)/b12-9+.
What are the key properties of (4E)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid?
(4E)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid has a molecular weight of 336.42 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-methyl-4-(thiophen-2-ylmethylidene)-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid is sourced from PubChem (CID 6055200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).