ethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate

C24H20F3NO6S — CID 2446084

IUPACethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)OC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H20F3NO6S/c1-3-32-23(31)18-13-19(15-7-5-4-6-8-15)35-21(18)28-20(29)14(2)33-22(30)16-9-11-17(12-10-16)34-24(25,26)27/h4-14H,3H2,1-2H3,(H,28,29)/t14-/m0/s1
InChIKeyOACBDTKYCBFNSB-AWEZNQCLSA-N
MW507.49 g/mol
LogP5.67
Rot. Bonds8

About ethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate

ethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate (PubChem CID 2446084) has the molecular formula C24H20F3NO6S and a molecular weight of 507.49 g/mol. Its IUPAC name is ethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate
PubChem CID2446084
Molecular FormulaC24H20F3NO6S
Molecular Weight507.49 g/mol
Exact Mass507.10
IUPAC Nameethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)OC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H20F3NO6S/c1-3-32-23(31)18-13-19(15-7-5-4-6-8-15)35-21(18)28-20(29)14(2)33-22(30)16-9-11-17(12-10-16)34-24(25,26)27/h4-14H,3H2,1-2H3,(H,28,29)/t14-/m0/s1
InChIKeyOACBDTKYCBFNSB-AWEZNQCLSA-N
XLogP5.67
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.49
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-phenyl-2-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)oxypropanoylamino]thiophene-3-carboxylate
CID 4020125
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814107
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 41176249
[(2R)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-ethoxypyridine-3-carboxylate
CID 2122693
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5161161
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 4043808
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2092443
ethyl 2-[2-(adamantane-1-carbonyloxy)propanoylamino]-5-phenylthiophene-3-carboxylate
CID 3980465
ethyl 5-phenyl-2-[2-[3-[(4-phenylmethoxyphenyl)sulfamoyl]benzoyl]oxypropanoylamino]thiophene-3-carboxylate
CID 4530548
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate
CID 55375119

Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate (CID 2446084) is ethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)[C@H](C)OC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate?
The InChIKey is OACBDTKYCBFNSB-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H20F3NO6S/c1-3-32-23(31)18-13-19(15-7-5-4-6-8-15)35-21(18)28-20(29)14(2)33-22(30)16-9-11-17(12-10-16)34-24(25,26)27/h4-14H,3H2,1-2H3,(H,28,29)/t14-/m0/s1.
What are the key properties of ethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate?
ethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate has a molecular weight of 507.49 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 2446084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).