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

C28H27N5O2S — CID 42420024

IUPAC(E)-N-[[7-(2,3-dimethylquinoxaline-6-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1nc2ccc(C(=O)N3CCc4c(cnc(C)c4CNC(=O)/C=C/c4cccs4)C3)cc2nc1C
InChIInChI=1S/C28H27N5O2S/c1-17-18(2)32-26-13-20(6-8-25(26)31-17)28(35)33-11-10-23-21(16-33)14-29-19(3)24(23)15-30-27(34)9-7-22-5-4-12-36-22/h4-9,12-14H,10-11,15-16H2,1-3H3,(H,30,34)/b9-7+
InChIKeyMPCDCVDVBHTFPB-VQHVLOKHSA-N
MW497.62 g/mol
LogP4.54
Rot. Bonds5

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

(E)-N-[[7-(2,3-dimethylquinoxaline-6-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 42420024) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is (E)-N-[[7-(2,3-dimethylquinoxaline-6-carbonyl)-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-(2,3-dimethylquinoxaline-6-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID42420024
Molecular FormulaC28H27N5O2S
Molecular Weight497.62 g/mol
Exact Mass497.19
IUPAC Name(E)-N-[[7-(2,3-dimethylquinoxaline-6-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide
SMILESCc1nc2ccc(C(=O)N3CCc4c(cnc(C)c4CNC(=O)/C=C/c4cccs4)C3)cc2nc1C
InChIInChI=1S/C28H27N5O2S/c1-17-18(2)32-26-13-20(6-8-25(26)31-17)28(35)33-11-10-23-21(16-33)14-29-19(3)24(23)15-30-27(34)9-7-22-5-4-12-36-22/h4-9,12-14H,10-11,15-16H2,1-3H3,(H,30,34)/b9-7+
InChIKeyMPCDCVDVBHTFPB-VQHVLOKHSA-N
XLogP4.54
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[7-(2,3-dimethylquinoxaline-6-carbonyl)-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-(2,3-dimethylquinoxaline-6-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide (CID 42420024) is (E)-N-[[7-(2,3-dimethylquinoxaline-6-carbonyl)-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-(2,3-dimethylquinoxaline-6-carbonyl)-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-(2,3-dimethylquinoxaline-6-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide is Cc1nc2ccc(C(=O)N3CCc4c(cnc(C)c4CNC(=O)/C=C/c4cccs4)C3)cc2nc1C.
What is the InChIKey of (E)-N-[[7-(2,3-dimethylquinoxaline-6-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is MPCDCVDVBHTFPB-VQHVLOKHSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-17-18(2)32-26-13-20(6-8-25(26)31-17)28(35)33-11-10-23-21(16-33)14-29-19(3)24(23)15-30-27(34)9-7-22-5-4-12-36-22/h4-9,12-14H,10-11,15-16H2,1-3H3,(H,30,34)/b9-7+.
What are the key properties of (E)-N-[[7-(2,3-dimethylquinoxaline-6-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[[7-(2,3-dimethylquinoxaline-6-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 497.62 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[7-(2,3-dimethylquinoxaline-6-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 42420024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).