2-(2-thiophen-3-ylethynyl)benzo[f][1,7]naphthyridin-5-amine

C18H11N3S — CID 58213627

IUPAC2-(2-thiophen-3-ylethynyl)benzo[f][1,7]naphthyridin-5-amine
SMILESNc1nc2ccccc2c2cc(C#Cc3ccsc3)cnc12
InChIInChI=1S/C18H11N3S/c19-18-17-15(14-3-1-2-4-16(14)21-18)9-13(10-20-17)6-5-12-7-8-22-11-12/h1-4,7-11H,(H2,19,21)
InChIKeyYMSWIKKZBAGBKJ-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.83
Rot. Bonds

About 2-(2-thiophen-3-ylethynyl)benzo[f][1,7]naphthyridin-5-amine

2-(2-thiophen-3-ylethynyl)benzo[f][1,7]naphthyridin-5-amine (PubChem CID 58213627) has the molecular formula C18H11N3S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-(2-thiophen-3-ylethynyl)benzo[f][1,7]naphthyridin-5-amine.

Molecular Properties

Compound Name2-(2-thiophen-3-ylethynyl)benzo[f][1,7]naphthyridin-5-amine
PubChem CID58213627
Molecular FormulaC18H11N3S
Molecular Weight301.37 g/mol
Exact Mass301.07
IUPAC Name2-(2-thiophen-3-ylethynyl)benzo[f][1,7]naphthyridin-5-amine
SMILESNc1nc2ccccc2c2cc(C#Cc3ccsc3)cnc12
InChIInChI=1S/C18H11N3S/c19-18-17-15(14-3-1-2-4-16(14)21-18)9-13(10-20-17)6-5-12-7-8-22-11-12/h1-4,7-11H,(H2,19,21)
InChIKeyYMSWIKKZBAGBKJ-UHFFFAOYSA-N
XLogP3.83
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-fluorophenyl)ethynyl]benzo[f][1,7]naphthyridin-5-amine
CID 58213761
2-[2-(2,4,6-trimethylphenyl)ethynyl]benzo[f][1,7]naphthyridin-5-amine
CID 66893310
2-(trifluoromethyl)benzo[f][1,7]naphthyridin-5-amine
CID 58213640
2-(2-methylprop-1-enyl)benzo[f][1,7]naphthyridin-5-amine
CID 58213774
3-[2-(5-aminobenzo[f][1,7]naphthyridin-2-yl)ethyl]phenol
CID 58213785
2-(2-thiophen-3-ylethynyl)quinoline
CID 71746380
3,5,6,8-tetrakis(2-phenylethynyl)-1,10-phenanthroline
CID 86012881
methyl 5-amino-2-[2-(2,4-dimethylphenyl)ethynyl]benzo[f][1,7]naphthyridine-8-carboxylate
CID 66893099
ethyl 4-[2-(5-amino-8-methylbenzo[f][1,7]naphthyridin-2-yl)ethynyl]-3-methylbenzoate
CID 66892595
2-[1-(3-methylphenyl)propan-2-yl]benzo[f][1,7]naphthyridin-5-amine
CID 66892423
3-[2-(10-phenylanthracen-9-yl)ethynyl]quinoline
CID 58730024
3-(3-phenylprop-1-ynyl)thiophene
CID 135010577

Frequently Asked Questions

What is the IUPAC name of 2-(2-thiophen-3-ylethynyl)benzo[f][1,7]naphthyridin-5-amine?
The IUPAC name of 2-(2-thiophen-3-ylethynyl)benzo[f][1,7]naphthyridin-5-amine (CID 58213627) is 2-(2-thiophen-3-ylethynyl)benzo[f][1,7]naphthyridin-5-amine.
What is the SMILES notation for 2-(2-thiophen-3-ylethynyl)benzo[f][1,7]naphthyridin-5-amine?
The canonical SMILES for 2-(2-thiophen-3-ylethynyl)benzo[f][1,7]naphthyridin-5-amine is Nc1nc2ccccc2c2cc(C#Cc3ccsc3)cnc12.
What is the InChIKey of 2-(2-thiophen-3-ylethynyl)benzo[f][1,7]naphthyridin-5-amine?
The InChIKey is YMSWIKKZBAGBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3S/c19-18-17-15(14-3-1-2-4-16(14)21-18)9-13(10-20-17)6-5-12-7-8-22-11-12/h1-4,7-11H,(H2,19,21).
What are the key properties of 2-(2-thiophen-3-ylethynyl)benzo[f][1,7]naphthyridin-5-amine?
2-(2-thiophen-3-ylethynyl)benzo[f][1,7]naphthyridin-5-amine has a molecular weight of 301.37 g/mol, XLogP of 3.83, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-thiophen-3-ylethynyl)benzo[f][1,7]naphthyridin-5-amine is sourced from PubChem (CID 58213627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).