[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

C20H22FNO3S — CID 16509446

IUPAC[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESCC(NC(=O)COC(=O)c1cc2c(s1)CCCCC2)c1ccc(F)cc1
InChIInChI=1S/C20H22FNO3S/c1-13(14-7-9-16(21)10-8-14)22-19(23)12-25-20(24)18-11-15-5-3-2-4-6-17(15)26-18/h7-11,13H,2-6,12H2,1H3,(H,22,23)
InChIKeyQGWIFRVEFKLAEX-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.19
Rot. Bonds5

About [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate

[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (PubChem CID 16509446) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
PubChem CID16509446
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Name[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
SMILESCC(NC(=O)COC(=O)c1cc2c(s1)CCCCC2)c1ccc(F)cc1
InChIInChI=1S/C20H22FNO3S/c1-13(14-7-9-16(21)10-8-14)22-19(23)12-25-20(24)18-11-15-5-3-2-4-6-17(15)26-18/h7-11,13H,2-6,12H2,1H3,(H,22,23)
InChIKeyQGWIFRVEFKLAEX-UHFFFAOYSA-N
XLogP4.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate with MolForge

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Related Compounds

[2-oxo-2-(1-phenylethylamino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 16505649
[2-oxo-2-(propan-2-ylamino)ethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7291855
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 2668987
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238591
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352102
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352101
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238389
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352121
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 2615898
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650012
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7402682
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7623477

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The IUPAC name of [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate (CID 16509446) is [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is CC(NC(=O)COC(=O)c1cc2c(s1)CCCCC2)c1ccc(F)cc1.
What is the InChIKey of [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
The InChIKey is QGWIFRVEFKLAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-13(14-7-9-16(21)10-8-14)22-19(23)12-25-20(24)18-11-15-5-3-2-4-6-17(15)26-18/h7-11,13H,2-6,12H2,1H3,(H,22,23).
What are the key properties of [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate?
[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate is sourced from PubChem (CID 16509446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).