ethyl 2-[[2-[1-(2-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H28FNO5S — CID 23821934

IUPACethyl 2-[[2-[1-(2-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)sc2c1CCCC2
InChIInChI=1S/C25H28FNO5S/c1-2-31-23(29)21-16-9-3-6-12-19(16)33-22(21)27-20(28)15-32-24(30)25(13-7-8-14-25)17-10-4-5-11-18(17)26/h4-5,10-11H,2-3,6-9,12-15H2,1H3,(H,27,28)
InChIKeyHJNOWWWQBKAVQZ-UHFFFAOYSA-N
MW473.57 g/mol
LogP4.94
Rot. Bonds7

About ethyl 2-[[2-[1-(2-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[1-(2-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23821934) has the molecular formula C25H28FNO5S and a molecular weight of 473.57 g/mol. Its IUPAC name is ethyl 2-[[2-[1-(2-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-(2-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID23821934
Molecular FormulaC25H28FNO5S
Molecular Weight473.57 g/mol
Exact Mass473.17
IUPAC Nameethyl 2-[[2-[1-(2-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)sc2c1CCCC2
InChIInChI=1S/C25H28FNO5S/c1-2-31-23(29)21-16-9-3-6-12-19(16)33-22(21)27-20(28)15-32-24(30)25(13-7-8-14-25)17-10-4-5-11-18(17)26/h4-5,10-11H,2-3,6-9,12-15H2,1H3,(H,27,28)
InChIKeyHJNOWWWQBKAVQZ-UHFFFAOYSA-N
XLogP4.94
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[1-(2-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-(2-fluorobenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2511287
ethyl 2-[[2-(2-aminobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4595667
ethyl 2-[(2,6-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3353627
[2-(2-fluoroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2514343
ethyl 2-[[2-(adamantane-1-carbonyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23823930
ethyl 2-[[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5227256
ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987080
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 982391
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116
ethyl 2-[[2-(2-tert-butylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1042634

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-(2-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-(2-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 23821934) is ethyl 2-[[2-[1-(2-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-(2-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-(2-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)C2(c3ccccc3F)CCCC2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[1-(2-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HJNOWWWQBKAVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO5S/c1-2-31-23(29)21-16-9-3-6-12-19(16)33-22(21)27-20(28)15-32-24(30)25(13-7-8-14-25)17-10-4-5-11-18(17)26/h4-5,10-11H,2-3,6-9,12-15H2,1H3,(H,27,28).
What are the key properties of ethyl 2-[[2-[1-(2-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[1-(2-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-(2-fluorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23821934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).