ethyl 2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetate

C25H20F3N3O3S — CID 11684737

IUPACethyl 2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1
InChIInChI=1S/C25H20F3N3O3S/c1-2-34-22(33)15-35-21-13-18(25(26,27)28)23-19(32)14-20(29-16-9-5-3-6-10-16)31(24(23)30-21)17-11-7-4-8-12-17/h3-14,29H,2,15H2,1H3
InChIKeyAGICKXZZMDTUIV-UHFFFAOYSA-N
MW499.51 g/mol
LogP5.80
Rot. Bonds7

About ethyl 2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetate

ethyl 2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetate (PubChem CID 11684737) has the molecular formula C25H20F3N3O3S and a molecular weight of 499.51 g/mol. Its IUPAC name is ethyl 2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetate
PubChem CID11684737
Molecular FormulaC25H20F3N3O3S
Molecular Weight499.51 g/mol
Exact Mass499.12
IUPAC Nameethyl 2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1
InChIInChI=1S/C25H20F3N3O3S/c1-2-34-22(33)15-35-21-13-18(25(26,27)28)23-19(32)14-20(29-16-9-5-3-6-10-16)31(24(23)30-21)17-11-7-4-8-12-17/h3-14,29H,2,15H2,1H3
InChIKeyAGICKXZZMDTUIV-UHFFFAOYSA-N
XLogP5.80
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-Anilino-7-(2-methylpropylsulfonyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 10141797
2-Anilino-7-(2-methylpropylsulfanyl)-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 10162237
N-[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-5,8-dihydro-1,8-naphthyridin-2-yl]methanesulfonamide
CID 10162479
2-Anilino-7-ethylsulfanyl-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 10225308
2-[[7-Anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetamide
CID 10227084
Ethyl 2-[2-(2,4-difluorophenylamino)-6-ethylthio-5-fluoronicotinoyl]acetate
CID 13849319
Ethyl 3-[6-(benzenesulfinyl)-2-(2,4-difluoroanilino)-5-fluoro-3-pyridinyl]-3-oxopropanoate
CID 13849327
2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N-methylacetamide
CID 20790465
2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 20790466
2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]-N-phenylacetamide
CID 20790467
2-Anilino-1-phenyl-7-pyridin-2-ylsulfanyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 20790481
2-Anilino-7-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1-phenyl-5-(trifluoromethyl)-1,8-naphthyridin-4-one
CID 20790651

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetate (CID 11684737) is ethyl 2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetate is CCOC(=O)CSc1cc(C(F)(F)F)c2c(=O)cc(Nc3ccccc3)n(-c3ccccc3)c2n1.
What is the InChIKey of ethyl 2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetate?
The InChIKey is AGICKXZZMDTUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O3S/c1-2-34-22(33)15-35-21-13-18(25(26,27)28)23-19(32)14-20(29-16-9-5-3-6-10-16)31(24(23)30-21)17-11-7-4-8-12-17/h3-14,29H,2,15H2,1H3.
What are the key properties of ethyl 2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetate?
ethyl 2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetate has a molecular weight of 499.51 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[7-anilino-5-oxo-8-phenyl-4-(trifluoromethyl)-1,8-naphthyridin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 11684737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).