[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H23FN2O4S — CID 30506797

IUPAC[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)Nc1sc2c(c1C(=O)OCC(=O)N(C)Cc1cccc(F)c1)CCCC2
InChIInChI=1S/C21H23FN2O4S/c1-13(25)23-20-19(16-8-3-4-9-17(16)29-20)21(27)28-12-18(26)24(2)11-14-6-5-7-15(22)10-14/h5-7,10H,3-4,8-9,11-12H2,1-2H3,(H,23,25)
InChIKeyUFLHYAGUJNOSMT-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.54
Rot. Bonds6

About [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 30506797) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID30506797
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(=O)Nc1sc2c(c1C(=O)OCC(=O)N(C)Cc1cccc(F)c1)CCCC2
InChIInChI=1S/C21H23FN2O4S/c1-13(25)23-20-19(16-8-3-4-9-17(16)29-20)21(27)28-12-18(26)24(2)11-14-6-5-7-15(22)10-14/h5-7,10H,3-4,8-9,11-12H2,1-2H3,(H,23,25)
InChIKeyUFLHYAGUJNOSMT-UHFFFAOYSA-N
XLogP3.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46606052
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7940141
[2-(2-fluoroanilino)-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2514343
propyl 2-[(3-fluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5146756
[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634731
methyl 2-[[2-(3-fluoroanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9098938
ethyl 2-[[2-[benzyl(methyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8901317
ethyl 2-[(2,6-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3353627
2-(4-acetamidophenyl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 27827477
ethyl 2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2699913
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55307110
ethyl 2-[[2-[(4-fluorophenyl)methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2357659

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 30506797) is [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(=O)Nc1sc2c(c1C(=O)OCC(=O)N(C)Cc1cccc(F)c1)CCCC2.
What is the InChIKey of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is UFLHYAGUJNOSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-13(25)23-20-19(16-8-3-4-9-17(16)29-20)21(27)28-12-18(26)24(2)11-14-6-5-7-15(22)10-14/h5-7,10H,3-4,8-9,11-12H2,1-2H3,(H,23,25).
What are the key properties of [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
[2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 30506797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).