ethyl 2-[[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H27FN2O3S — CID 22198873

IUPACethyl 2-[[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2c3ccc(F)cc3CCC2C)sc2c1CCCC2
InChIInChI=1S/C23H27FN2O3S/c1-3-29-23(28)21-17-6-4-5-7-19(17)30-22(21)25-20(27)13-26-14(2)8-9-15-12-16(24)10-11-18(15)26/h10-12,14H,3-9,13H2,1-2H3,(H,25,27)
InChIKeyDWWJXYOOSNWMQL-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.72
Rot. Bonds5

About ethyl 2-[[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 22198873) has the molecular formula C23H27FN2O3S and a molecular weight of 430.55 g/mol. Its IUPAC name is ethyl 2-[[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID22198873
Molecular FormulaC23H27FN2O3S
Molecular Weight430.55 g/mol
Exact Mass430.17
IUPAC Nameethyl 2-[[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN2c3ccc(F)cc3CCC2C)sc2c1CCCC2
InChIInChI=1S/C23H27FN2O3S/c1-3-29-23(28)21-17-6-4-5-7-19(17)30-22(21)25-20(27)13-26-14(2)8-9-15-12-16(24)10-11-18(15)26/h10-12,14H,3-9,13H2,1-2H3,(H,25,27)
InChIKeyDWWJXYOOSNWMQL-UHFFFAOYSA-N
XLogP4.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-(2-methyl-2,3-dihydroindol-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 22200036
ethyl 5-ethyl-2-[[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 22198887
ethyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 22194620
ethyl 2-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2357659
ethyl 2-[[2-(4-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2111528
ethyl 2-[[2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22194466
N-(3,4-dimethylphenyl)-2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 22198955
ethyl 2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19530772
ethyl 2-[[2-(2-chloro-4-fluoroanilino)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2109054
ethyl 2-[[2-[(2R,6S)-2,6-dimethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2148242
ethyl 2-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18860615
ethyl 2-[[2-[5-[(4-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1272456

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 22198873) is ethyl 2-[[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2c3ccc(F)cc3CCC2C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DWWJXYOOSNWMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3S/c1-3-29-23(28)21-17-6-4-5-7-19(17)30-22(21)25-20(27)13-26-14(2)8-9-15-12-16(24)10-11-18(15)26/h10-12,14H,3-9,13H2,1-2H3,(H,25,27).
What are the key properties of ethyl 2-[[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 22198873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).