[4-[9-phenyl-3-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]methanamine

C30H25N5S — CID 15978908

IUPAC[4-[9-phenyl-3-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]methanamine
SMILESNCc1ccc(-c2nc3ccn4c(-c5scc6c5CCCC6)nnc4c3cc2-c2ccccc2)cc1
InChIInChI=1S/C30H25N5S/c31-17-19-10-12-21(13-11-19)27-24(20-6-2-1-3-7-20)16-25-26(32-27)14-15-35-29(25)33-34-30(35)28-23-9-5-4-8-22(23)18-36-28/h1-3,6-7,10-16,18H,4-5,8-9,17,31H2
InChIKeySTFZJOFBQHMDCG-UHFFFAOYSA-N
MW487.63 g/mol
LogP6.68
Rot. Bonds4

About [4-[9-phenyl-3-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]methanamine

[4-[9-phenyl-3-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]methanamine (PubChem CID 15978908) has the molecular formula C30H25N5S and a molecular weight of 487.63 g/mol. Its IUPAC name is [4-[9-phenyl-3-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[9-phenyl-3-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]methanamine
PubChem CID15978908
Molecular FormulaC30H25N5S
Molecular Weight487.63 g/mol
Exact Mass487.18
IUPAC Name[4-[9-phenyl-3-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]methanamine
SMILESNCc1ccc(-c2nc3ccn4c(-c5scc6c5CCCC6)nnc4c3cc2-c2ccccc2)cc1
InChIInChI=1S/C30H25N5S/c31-17-19-10-12-21(13-11-19)27-24(20-6-2-1-3-7-20)16-25-26(32-27)14-15-35-29(25)33-34-30(35)28-23-9-5-4-8-22(23)18-36-28/h1-3,6-7,10-16,18H,4-5,8-9,17,31H2
InChIKeySTFZJOFBQHMDCG-UHFFFAOYSA-N
XLogP6.68
TPSA69.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-[9-phenyl-3-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[9-phenyl-3-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]methanamine?
The IUPAC name of [4-[9-phenyl-3-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]methanamine (CID 15978908) is [4-[9-phenyl-3-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]methanamine.
What is the SMILES notation for [4-[9-phenyl-3-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]methanamine?
The canonical SMILES for [4-[9-phenyl-3-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]methanamine is NCc1ccc(-c2nc3ccn4c(-c5scc6c5CCCC6)nnc4c3cc2-c2ccccc2)cc1.
What is the InChIKey of [4-[9-phenyl-3-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]methanamine?
The InChIKey is STFZJOFBQHMDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5S/c31-17-19-10-12-21(13-11-19)27-24(20-6-2-1-3-7-20)16-25-26(32-27)14-15-35-29(25)33-34-30(35)28-23-9-5-4-8-22(23)18-36-28/h1-3,6-7,10-16,18H,4-5,8-9,17,31H2.
What are the key properties of [4-[9-phenyl-3-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]methanamine?
[4-[9-phenyl-3-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]methanamine has a molecular weight of 487.63 g/mol, XLogP of 6.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-phenyl-3-(4,5,6,7-tetrahydro-2-benzothiophen-1-yl)-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]methanamine is sourced from PubChem (CID 15978908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).