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

C18H22F3NO6S — CID 40818948

IUPACethyl (6S)-6-methyl-2-[[2-[2-(2,2,2-trifluoroethoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)COCC(F)(F)F)sc2c1CC[C@H](C)C2
InChIInChI=1S/C18H22F3NO6S/c1-3-27-17(25)15-11-5-4-10(2)6-12(11)29-16(15)22-13(23)7-28-14(24)8-26-9-18(19,20)21/h10H,3-9H2,1-2H3,(H,22,23)/t10-/m0/s1
InChIKeyVHFZCYHGBRYSMV-JTQLQIEISA-N
MW437.44 g/mol
LogP3.11
Rot. Bonds8

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

ethyl (6S)-6-methyl-2-[[2-[2-(2,2,2-trifluoroethoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 40818948) has the molecular formula C18H22F3NO6S and a molecular weight of 437.44 g/mol. Its IUPAC name is ethyl (6S)-6-methyl-2-[[2-[2-(2,2,2-trifluoroethoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-methyl-2-[[2-[2-(2,2,2-trifluoroethoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID40818948
Molecular FormulaC18H22F3NO6S
Molecular Weight437.44 g/mol
Exact Mass437.11
IUPAC Nameethyl (6S)-6-methyl-2-[[2-[2-(2,2,2-trifluoroethoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)COCC(F)(F)F)sc2c1CC[C@H](C)C2
InChIInChI=1S/C18H22F3NO6S/c1-3-27-17(25)15-11-5-4-10(2)6-12(11)29-16(15)22-13(23)7-28-14(24)8-26-9-18(19,20)21/h10H,3-9H2,1-2H3,(H,22,23)/t10-/m0/s1
InChIKeyVHFZCYHGBRYSMV-JTQLQIEISA-N
XLogP3.11
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl (6S)-2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 8709416
ethyl (6S)-6-methyl-2-(propanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 718408
ethyl 2-[(4-methoxy-4-oxobutanoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095001
ethyl 2-[[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4053531
ethyl 2-[[2-(tert-butylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3553256
[2-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 3669938
ethyl (6R)-2-[[2-[2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98412815
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-(3-chloropropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5181425
ethyl (6S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282904
ethyl 2-[[2-(diethylamino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2861487
ethyl (6R)-2-[(2-cyclopentylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757013

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-methyl-2-[[2-[2-(2,2,2-trifluoroethoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of 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) is ethyl (6S)-6-methyl-2-[[2-[2-(2,2,2-trifluoroethoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6S)-6-methyl-2-[[2-[2-(2,2,2-trifluoroethoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6S)-6-methyl-2-[[2-[2-(2,2,2-trifluoroethoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)COCC(F)(F)F)sc2c1CC[C@H](C)C2.
What is the InChIKey of ethyl (6S)-6-methyl-2-[[2-[2-(2,2,2-trifluoroethoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VHFZCYHGBRYSMV-JTQLQIEISA-N. The full InChI is InChI=1S/C18H22F3NO6S/c1-3-27-17(25)15-11-5-4-10(2)6-12(11)29-16(15)22-13(23)7-28-14(24)8-26-9-18(19,20)21/h10H,3-9H2,1-2H3,(H,22,23)/t10-/m0/s1.
What are the key properties of ethyl (6S)-6-methyl-2-[[2-[2-(2,2,2-trifluoroethoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6S)-6-methyl-2-[[2-[2-(2,2,2-trifluoroethoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 437.44 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-methyl-2-[[2-[2-(2,2,2-trifluoroethoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 40818948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).