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

C22H23ClFNO5S — CID 2459747

IUPACethyl (6R)-2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)Cc2c(F)cccc2Cl)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C22H23ClFNO5S/c1-3-29-22(28)20-13-8-7-12(2)9-17(13)31-21(20)25-18(26)11-30-19(27)10-14-15(23)5-4-6-16(14)24/h4-6,12H,3,7-11H2,1-2H3,(H,25,26)/t12-/m1/s1
InChIKeyGKOPVQIXSPQBEM-GFCCVEGCSA-N
MW467.95 g/mol
LogP4.57
Rot. Bonds7

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

ethyl (6R)-2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2459747) has the molecular formula C22H23ClFNO5S and a molecular weight of 467.95 g/mol. Its IUPAC name is ethyl (6R)-2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2459747
Molecular FormulaC22H23ClFNO5S
Molecular Weight467.95 g/mol
Exact Mass467.10
IUPAC Nameethyl (6R)-2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)Cc2c(F)cccc2Cl)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C22H23ClFNO5S/c1-3-29-22(28)20-13-8-7-12(2)9-17(13)31-21(20)25-18(26)11-30-19(27)10-14-15(23)5-4-6-16(14)24/h4-6,12H,3,7-11H2,1-2H3,(H,25,26)/t12-/m1/s1
InChIKeyGKOPVQIXSPQBEM-GFCCVEGCSA-N
XLogP4.57
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

ethyl 2-[(2,6-dichlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3336549
(2-chloro-6-fluorophenyl)methyl-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]-methylazanium
CID 2515519
ethyl (6S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282904
ethyl (6S)-6-methyl-2-[[2-[2-(2,2,2-trifluoroethoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40818948
ethyl 2-[[2-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6018427
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl 2-[[2-[2-(furan-2-carbonylamino)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42963829
ethyl 2-[[2-[1-(4-chlorophenyl)cyclopentanecarbonyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5227256
ethyl (6R)-2-[[2-(2-bromophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183115
ethyl (6R)-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1191295
ethyl 2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5170880
ethyl 2-[(2,6-dimethoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2787372

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2459747) is ethyl (6R)-2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)Cc2c(F)cccc2Cl)sc2c1CC[C@@H](C)C2.
What is the InChIKey of ethyl (6R)-2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is GKOPVQIXSPQBEM-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H23ClFNO5S/c1-3-29-22(28)20-13-8-7-12(2)9-17(13)31-21(20)25-18(26)11-30-19(27)10-14-15(23)5-4-6-16(14)24/h4-6,12H,3,7-11H2,1-2H3,(H,25,26)/t12-/m1/s1.
What are the key properties of ethyl (6R)-2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6R)-2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 467.95 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-2-[[2-[2-(2-chloro-6-fluorophenyl)acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2459747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).