ethyl (6R)-6-methyl-2-[[(2R)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H24F3NO6S — CID 2454356

IUPACethyl (6R)-6-methyl-2-[[(2R)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccc(OC(F)(F)F)cc2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C23H24F3NO6S/c1-4-31-22(30)18-16-10-5-12(2)11-17(16)34-20(18)27-19(28)13(3)32-21(29)14-6-8-15(9-7-14)33-23(24,25)26/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,27,28)/t12-,13-/m1/s1
InChIKeyXJMQCYZRXZLXND-CHWSQXEVSA-N
MW499.51 g/mol
LogP5.13
Rot. Bonds7

About ethyl (6R)-6-methyl-2-[[(2R)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-6-methyl-2-[[(2R)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2454356) has the molecular formula C23H24F3NO6S and a molecular weight of 499.51 g/mol. Its IUPAC name is ethyl (6R)-6-methyl-2-[[(2R)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-methyl-2-[[(2R)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2454356
Molecular FormulaC23H24F3NO6S
Molecular Weight499.51 g/mol
Exact Mass499.13
IUPAC Nameethyl (6R)-6-methyl-2-[[(2R)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccc(OC(F)(F)F)cc2)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C23H24F3NO6S/c1-4-31-22(30)18-16-10-5-12(2)11-17(16)34-20(18)27-19(28)13(3)32-21(29)14-6-8-15(9-7-14)33-23(24,25)26/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,27,28)/t12-,13-/m1/s1
InChIKeyXJMQCYZRXZLXND-CHWSQXEVSA-N
XLogP5.13
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (6R)-6-methyl-2-[[(2R)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[[(6S)-3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 2506025
ethyl 2-[2-(2-hydroxybenzoyl)oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3495960
[1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-methyl-2-oxopyridine-4-carboxylate
CID 55737567
ethyl 2-[2-(2,5-dichlorobenzoyl)oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3428239
[1-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-methyl-1,3-thiazole-5-carboxylate
CID 55768910
ethyl 2-[2-(2-chloro-4,5-difluorobenzoyl)oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3958199
ethyl (6S)-2-[[4-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7905565
ethyl (6R)-6-methyl-2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219271
ethyl (6R)-2-[[4-[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2240184
ethyl (6R)-2-[[4-[(2R)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7905571
ethyl 2-[2-[(2E,4E)-hexa-2,4-dienoyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16525222
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

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-methyl-2-[[(2R)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6R)-6-methyl-2-[[(2R)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2454356) is ethyl (6R)-6-methyl-2-[[(2R)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6R)-6-methyl-2-[[(2R)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6R)-6-methyl-2-[[(2R)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccc(OC(F)(F)F)cc2)sc2c1CC[C@@H](C)C2.
What is the InChIKey of ethyl (6R)-6-methyl-2-[[(2R)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XJMQCYZRXZLXND-CHWSQXEVSA-N. The full InChI is InChI=1S/C23H24F3NO6S/c1-4-31-22(30)18-16-10-5-12(2)11-17(16)34-20(18)27-19(28)13(3)32-21(29)14-6-8-15(9-7-14)33-23(24,25)26/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,27,28)/t12-,13-/m1/s1.
What are the key properties of ethyl (6R)-6-methyl-2-[[(2R)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6R)-6-methyl-2-[[(2R)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 499.51 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-methyl-2-[[(2R)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2454356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).