2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-2-yl-1,6-naphthyridin-4-one

C24H19N3OS — CID 142225584

IUPAC2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-2-yl-1,6-naphthyridin-4-one
SMILESC=C/C=C(\C=C)Nc1cc(=O)c2cnc(-c3cccs3)cc2n1-c1ccccc1
InChIInChI=1S/C24H19N3OS/c1-3-9-17(4-2)26-24-15-22(28)19-16-25-20(23-12-8-13-29-23)14-21(19)27(24)18-10-6-5-7-11-18/h3-16,26H,1-2H2/b17-9+
InChIKeyAADNNRCUMHFXIM-RQZCQDPDSA-N
MW397.50 g/mol
LogP5.78
Rot. Bonds6

About 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-2-yl-1,6-naphthyridin-4-one

2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-2-yl-1,6-naphthyridin-4-one (PubChem CID 142225584) has the molecular formula C24H19N3OS and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-2-yl-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-2-yl-1,6-naphthyridin-4-one
PubChem CID142225584
Molecular FormulaC24H19N3OS
Molecular Weight397.50 g/mol
Exact Mass397.12
IUPAC Name2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-2-yl-1,6-naphthyridin-4-one
SMILESC=C/C=C(\C=C)Nc1cc(=O)c2cnc(-c3cccs3)cc2n1-c1ccccc1
InChIInChI=1S/C24H19N3OS/c1-3-9-17(4-2)26-24-15-22(28)19-16-25-20(23-12-8-13-29-23)14-21(19)27(24)18-10-6-5-7-11-18/h3-16,26H,1-2H2/b17-9+
InChIKeyAADNNRCUMHFXIM-RQZCQDPDSA-N
XLogP5.78
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492937
3-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492968
N-[4-(pyridine-4-carbonyl)phenyl]thiophene-2-carboxamide
CID 1511238
N-[3-(thiophene-2-carbonylamino)phenyl]pyridine-3-carboxamide
CID 822274
5-Phenyl-2-(pyridin-4-ylamino)thiophene-3-carboxamide
CID 44610523
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-6-(thiophen-2-yl)nicotinamide
CID 46900403
1-(3-(5-(2-(2,2,6,6-Tetramethylpiperidin-4-ylamino)pyrimidin-4-yl)thiophen-2-yl)phenyl)ethanone
CID 53319861
N-Benzyl-6-(thiophen-2-YL)pyridine-3-carboxamide
CID 54760394
6'-(pyridin-4-yl)-1'H-spiro[cyclohexane-1,2'-thieno[3,2-d]pyrimidin]-4'(3'H)-one
CID 66744214
3-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-yl-2-pyridinyl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492938
3-(5-ethylthiophen-2-yl)-2-pyridin-2-yl-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492944
(3R)-3-(5-ethylthiophen-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492970

Frequently Asked Questions

What is the IUPAC name of 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-2-yl-1,6-naphthyridin-4-one?
The IUPAC name of 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-2-yl-1,6-naphthyridin-4-one (CID 142225584) is 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-2-yl-1,6-naphthyridin-4-one.
What is the SMILES notation for 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-2-yl-1,6-naphthyridin-4-one?
The canonical SMILES for 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-2-yl-1,6-naphthyridin-4-one is C=C/C=C(\C=C)Nc1cc(=O)c2cnc(-c3cccs3)cc2n1-c1ccccc1.
What is the InChIKey of 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-2-yl-1,6-naphthyridin-4-one?
The InChIKey is AADNNRCUMHFXIM-RQZCQDPDSA-N. The full InChI is InChI=1S/C24H19N3OS/c1-3-9-17(4-2)26-24-15-22(28)19-16-25-20(23-12-8-13-29-23)14-21(19)27(24)18-10-6-5-7-11-18/h3-16,26H,1-2H2/b17-9+.
What are the key properties of 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-2-yl-1,6-naphthyridin-4-one?
2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-2-yl-1,6-naphthyridin-4-one has a molecular weight of 397.50 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]-1-phenyl-7-thiophen-2-yl-1,6-naphthyridin-4-one is sourced from PubChem (CID 142225584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).