ethyl 5-[(2S)-4,4-dimethylpentan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]thiophene-3-carboxylate

C22H28FNO3S — CID 92761229

IUPACethyl 5-[(2S)-4,4-dimethylpentan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc([C@@H](C)CC(C)(C)C)sc1NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C22H28FNO3S/c1-6-27-21(26)17-12-18(14(2)13-22(3,4)5)28-20(17)24-19(25)11-15-7-9-16(23)10-8-15/h7-10,12,14H,6,11,13H2,1-5H3,(H,24,25)/t14-/m0/s1
InChIKeyIGRWWORKYWUWSO-AWEZNQCLSA-N
MW405.54 g/mol
LogP5.78
Rot. Bonds7

About ethyl 5-[(2S)-4,4-dimethylpentan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]thiophene-3-carboxylate

ethyl 5-[(2S)-4,4-dimethylpentan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 92761229) has the molecular formula C22H28FNO3S and a molecular weight of 405.54 g/mol. Its IUPAC name is ethyl 5-[(2S)-4,4-dimethylpentan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-4,4-dimethylpentan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]thiophene-3-carboxylate
PubChem CID92761229
Molecular FormulaC22H28FNO3S
Molecular Weight405.54 g/mol
Exact Mass405.18
IUPAC Nameethyl 5-[(2S)-4,4-dimethylpentan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc([C@@H](C)CC(C)(C)C)sc1NC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C22H28FNO3S/c1-6-27-21(26)17-12-18(14(2)13-22(3,4)5)28-20(17)24-19(25)11-15-7-9-16(23)10-8-15/h7-10,12,14H,6,11,13H2,1-5H3,(H,24,25)/t14-/m0/s1
InChIKeyIGRWWORKYWUWSO-AWEZNQCLSA-N
XLogP5.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[(2S)-4,4-dimethylpentan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-(4,4-dimethylpentan-2-yl)-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylate
CID 46094911
ethyl 2-[(2,6-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
CID 46094909
ethyl 2-[(3,4-difluorobenzoyl)amino]-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
CID 46094910
ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 92761554
ethyl 2-(cyclobutanecarbonylamino)-5-(4,4-dimethylpentan-2-yl)thiophene-3-carboxylate
CID 46094709
ethyl 5-[(2R)-4,4-dimethylpentan-2-yl]-2-[[(2R)-2-phenoxypropanoyl]amino]thiophene-3-carboxylate
CID 92761468
ethyl 2-[[2-[2-(4-methoxyphenyl)acetyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 8011407
ethyl 2-(3-phenylpropanoylamino)-5-propan-2-ylthiophene-3-carboxylate
CID 24720095
ethyl 2-[(4-methylbenzoyl)amino]-5-propan-2-ylthiophene-3-carboxylate
CID 46094798
5-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-5-oxopentanoate
CID 5002103
[2-[(3-ethoxycarbonyl-5-propan-2-ylthiophen-2-yl)amino]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772591
ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 7916277

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-4,4-dimethylpentan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-[(2S)-4,4-dimethylpentan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]thiophene-3-carboxylate (CID 92761229) is ethyl 5-[(2S)-4,4-dimethylpentan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-4,4-dimethylpentan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-4,4-dimethylpentan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc([C@@H](C)CC(C)(C)C)sc1NC(=O)Cc1ccc(F)cc1.
What is the InChIKey of ethyl 5-[(2S)-4,4-dimethylpentan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is IGRWWORKYWUWSO-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H28FNO3S/c1-6-27-21(26)17-12-18(14(2)13-22(3,4)5)28-20(17)24-19(25)11-15-7-9-16(23)10-8-15/h7-10,12,14H,6,11,13H2,1-5H3,(H,24,25)/t14-/m0/s1.
What are the key properties of ethyl 5-[(2S)-4,4-dimethylpentan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]thiophene-3-carboxylate?
ethyl 5-[(2S)-4,4-dimethylpentan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-4,4-dimethylpentan-2-yl]-2-[[2-(4-fluorophenyl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 92761229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).