(E)-N-[[7-(4-acetylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide

C26H25N3O3S — CID 42378243

IUPAC(E)-N-[[7-(4-acetylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide
SMILESCC(=O)c1ccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3cccs3)C2)cc1
InChIInChI=1S/C26H25N3O3S/c1-17-24(15-28-25(31)10-9-22-4-3-13-33-22)23-11-12-29(16-21(23)14-27-17)26(32)20-7-5-19(6-8-20)18(2)30/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,28,31)/b10-9+
InChIKeyBDHXNSGVUVPUKT-MDZDMXLPSA-N
MW459.57 g/mol
LogP4.18
Rot. Bonds6

About (E)-N-[[7-(4-acetylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[[7-(4-acetylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 42378243) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is (E)-N-[[7-(4-acetylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[7-(4-acetylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID42378243
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name(E)-N-[[7-(4-acetylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide
SMILESCC(=O)c1ccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3cccs3)C2)cc1
InChIInChI=1S/C26H25N3O3S/c1-17-24(15-28-25(31)10-9-22-4-3-13-33-22)23-11-12-29(16-21(23)14-27-17)26(32)20-7-5-19(6-8-20)18(2)30/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,28,31)/b10-9+
InChIKeyBDHXNSGVUVPUKT-MDZDMXLPSA-N
XLogP4.18
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[[7-(4-acetylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide with MolForge

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Related Compounds

N-[[3-methyl-7-(1H-pyrazole-4-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 74807639
N-[[3-methyl-7-(4-pyrazol-1-ylbenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 74803060
N-[[3-methyl-7-[3-(pyrazol-1-ylmethyl)benzoyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 74497078
(E)-3-(2-fluorophenyl)-N-[[3-methyl-7-(1,3-thiazole-5-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]prop-2-enamide
CID 42319199
(E)-N-[[3-methyl-7-(2-pyrrolidin-1-ylacetyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-phenylprop-2-enamide
CID 42432655
N-[[7-(3-chloro-4-fluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-2-thiophen-2-ylacetamide
CID 42380963
N-[[7-(1-benzofuran-2-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-phenylprop-2-enamide
CID 74502992
N-[[3-methyl-7-(thiophene-2-carbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-phenoxypropanamide
CID 26360754
N-[[7-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]thiophene-2-sulfonamide
CID 42358044
N-[[3-methyl-7-(3-methylsulfanylpropanoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-2-thiophen-2-ylacetamide
CID 42170957
N-[[3-methyl-7-(1-methylcyclohexanecarbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-2-thiophen-2-ylacetamide
CID 126463113
N-[[7-(4-fluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]ethanesulfonamide
CID 42340499

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[7-(4-acetylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[[7-(4-acetylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide (CID 42378243) is (E)-N-[[7-(4-acetylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[[7-(4-acetylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[[7-(4-acetylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide is CC(=O)c1ccc(C(=O)N2CCc3c(cnc(C)c3CNC(=O)/C=C/c3cccs3)C2)cc1.
What is the InChIKey of (E)-N-[[7-(4-acetylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is BDHXNSGVUVPUKT-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-17-24(15-28-25(31)10-9-22-4-3-13-33-22)23-11-12-29(16-21(23)14-27-17)26(32)20-7-5-19(6-8-20)18(2)30/h3-10,13-14H,11-12,15-16H2,1-2H3,(H,28,31)/b10-9+.
What are the key properties of (E)-N-[[7-(4-acetylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[[7-(4-acetylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 459.57 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[7-(4-acetylbenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 42378243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).