5-(prop-2-enoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)

C21H22F6N2O5S — CID 155828636

IUPAC5-(prop-2-enoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
SMILESC=CCOCc1cncc2c1CCN(Cc1cccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N2OS.2C2HF3O2/c1-2-7-20-13-15-10-18-9-14-11-19(6-5-17(14)15)12-16-4-3-8-21-16;2*3-2(4,5)1(6)7/h2-4,8-10H,1,5-7,11-13H2;2*(H,6,7)
InChIKeyIRAHCDHNSULKAN-UHFFFAOYSA-N
MW528.47 g/mol
LogP4.67
Rot. Bonds6

About 5-(prop-2-enoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)

5-(prop-2-enoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155828636) has the molecular formula C21H22F6N2O5S and a molecular weight of 528.47 g/mol. Its IUPAC name is 5-(prop-2-enoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(prop-2-enoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155828636
Molecular FormulaC21H22F6N2O5S
Molecular Weight528.47 g/mol
Exact Mass528.12
IUPAC Name5-(prop-2-enoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
SMILESC=CCOCc1cncc2c1CCN(Cc1cccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N2OS.2C2HF3O2/c1-2-7-20-13-15-10-18-9-14-11-19(6-5-17(14)15)12-16-4-3-8-21-16;2*3-2(4,5)1(6)7/h2-4,8-10H,1,5-7,11-13H2;2*(H,6,7)
InChIKeyIRAHCDHNSULKAN-UHFFFAOYSA-N
XLogP4.67
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.47
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-methylthiophen-2-yl)methyl]-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 155855905
5-(prop-2-enoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tris(2,2,2-trifluoroacetic acid)
CID 155832693
1-methyl-3-(prop-2-enoxymethyl)-5-(thiophen-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 155857263
1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155847947
5-(cyclopropylmethoxymethyl)-2-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 155846246
2-[(7-benzyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl)methoxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 118746102
N,N-dimethyl-2-[[7-[(5-methylthiophen-2-yl)methyl]-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methoxy]ethanamine;tris(2,2,2-trifluoroacetic acid)
CID 155834231
[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171672953
5-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 171688737
5-(methoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 171692922
5-(pyridin-3-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tetrakis(2,2,2-trifluoroacetic acid)
CID 155862215
5-(pyridin-3-ylmethoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 171689858

Frequently Asked Questions

What is the IUPAC name of 5-(prop-2-enoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(prop-2-enoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) (CID 155828636) is 5-(prop-2-enoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-(prop-2-enoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(prop-2-enoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) is C=CCOCc1cncc2c1CCN(Cc1cccs1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(prop-2-enoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IRAHCDHNSULKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS.2C2HF3O2/c1-2-7-20-13-15-10-18-9-14-11-19(6-5-17(14)15)12-16-4-3-8-21-16;2*3-2(4,5)1(6)7/h2-4,8-10H,1,5-7,11-13H2;2*(H,6,7).
What are the key properties of 5-(prop-2-enoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?
5-(prop-2-enoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 528.47 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(prop-2-enoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).