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

C21H24FNO4S — CID 1137434

IUPACethyl (6S)-6-ethyl-2-[[2-(4-fluorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(F)cc2)sc2c1CC[C@H](CC)C2
InChIInChI=1S/C21H24FNO4S/c1-3-13-5-10-16-17(11-13)28-20(19(16)21(25)26-4-2)23-18(24)12-27-15-8-6-14(22)7-9-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyTXCPEDRPCKQLIV-ZDUSSCGKSA-N
MW405.49 g/mol
LogP4.60
Rot. Bonds7

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

ethyl (6S)-6-ethyl-2-[[2-(4-fluorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1137434) has the molecular formula C21H24FNO4S and a molecular weight of 405.49 g/mol. Its IUPAC name is ethyl (6S)-6-ethyl-2-[[2-(4-fluorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-ethyl-2-[[2-(4-fluorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1137434
Molecular FormulaC21H24FNO4S
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Nameethyl (6S)-6-ethyl-2-[[2-(4-fluorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COc2ccc(F)cc2)sc2c1CC[C@H](CC)C2
InChIInChI=1S/C21H24FNO4S/c1-3-13-5-10-16-17(11-13)28-20(19(16)21(25)26-4-2)23-18(24)12-27-15-8-6-14(22)7-9-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,23,24)/t13-/m0/s1
InChIKeyTXCPEDRPCKQLIV-ZDUSSCGKSA-N
XLogP4.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl (6S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282904
ethyl (6R)-6-ethyl-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1282923
ethyl (6S)-6-methyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 991088
(6R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2444685
ethyl (6S)-6-ethyl-2-[(4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7290018
ethyl 6-tert-butyl-2-[[2-(4-ethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3399169
ethyl (6S)-6-ethyl-2-[(4-methoxy-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 994586
ethyl (6R)-2-[(4-ethoxy-4-oxobutanoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757333
ethyl (6S)-2-(3,3-dimethylbutanoylamino)-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757006
ethyl 6-tert-butyl-2-[[2-(4-phenylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3522003
ethyl (6S)-2-[(3,4-dimethylbenzoyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7027285
ethyl 6-tert-butyl-2-[[2-[4-(2-phenylpropan-2-yl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3533582

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-ethyl-2-[[2-(4-fluorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6S)-6-ethyl-2-[[2-(4-fluorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1137434) is ethyl (6S)-6-ethyl-2-[[2-(4-fluorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6S)-6-ethyl-2-[[2-(4-fluorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6S)-6-ethyl-2-[[2-(4-fluorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2ccc(F)cc2)sc2c1CC[C@H](CC)C2.
What is the InChIKey of ethyl (6S)-6-ethyl-2-[[2-(4-fluorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is TXCPEDRPCKQLIV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24FNO4S/c1-3-13-5-10-16-17(11-13)28-20(19(16)21(25)26-4-2)23-18(24)12-27-15-8-6-14(22)7-9-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,23,24)/t13-/m0/s1.
What are the key properties of ethyl (6S)-6-ethyl-2-[[2-(4-fluorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6S)-6-ethyl-2-[[2-(4-fluorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 405.49 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-ethyl-2-[[2-(4-fluorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1137434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).