1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid

C18H19F3N2O4S — CID 155847947

IUPAC1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCOCc1cncc2c1CCN(C(=O)Cc1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N2O2S.C2HF3O2/c1-20-11-13-9-17-8-12-10-18(5-4-15(12)13)16(19)7-14-3-2-6-21-14;3-2(4,5)1(6)7/h2-3,6,8-9H,4-5,7,10-11H2,1H3;(H,6,7)
InChIKeyDBFNVUAJKMKLJO-UHFFFAOYSA-N
MW416.42 g/mol
LogP3.05
Rot. Bonds4

About 1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid

1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 155847947) has the molecular formula C18H19F3N2O4S and a molecular weight of 416.42 g/mol. Its IUPAC name is 1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID155847947
Molecular FormulaC18H19F3N2O4S
Molecular Weight416.42 g/mol
Exact Mass416.10
IUPAC Name1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCOCc1cncc2c1CCN(C(=O)Cc1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N2O2S.C2HF3O2/c1-20-11-13-9-17-8-12-10-18(5-4-15(12)13)16(19)7-14-3-2-6-21-14;3-2(4,5)1(6)7/h2-3,6,8-9H,4-5,7,10-11H2,1H3;(H,6,7)
InChIKeyDBFNVUAJKMKLJO-UHFFFAOYSA-N
XLogP3.05
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171672953
5-(prop-2-enoxymethyl)-2-(thiophen-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 155828636
1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 97463707
1-[5-[(dimethylamino)methyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 171697264
5-(methoxymethyl)-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 171692922
2-(cyclopropylmethyl)-5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 155846251
2-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155839827
[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(1-methylpyrrol-2-yl)methanone
CID 97381920
4-[[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
CID 171685867
[5-(ethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(3-methylfuran-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155826687
[5-(ethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118744611
[5-(cyclopropylmethoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-thiophen-2-ylmethanone
CID 97463814

Frequently Asked Questions

What is the IUPAC name of 1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (CID 155847947) is 1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is COCc1cncc2c1CCN(C(=O)Cc1cccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is DBFNVUAJKMKLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S.C2HF3O2/c1-20-11-13-9-17-8-12-10-18(5-4-15(12)13)16(19)7-14-3-2-6-21-14;3-2(4,5)1(6)7/h2-3,6,8-9H,4-5,7,10-11H2,1H3;(H,6,7).
What are the key properties of 1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 416.42 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).