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

C23H26ClNO6S — CID 2454618

IUPACethyl 2-[[(2S)-2-[2-(4-chloro-3-methylphenoxy)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)COc2ccc(Cl)c(C)c2)sc2c1CCCC2
InChIInChI=1S/C23H26ClNO6S/c1-4-29-23(28)20-16-7-5-6-8-18(16)32-22(20)25-21(27)14(3)31-19(26)12-30-15-9-10-17(24)13(2)11-15/h9-11,14H,4-8,12H2,1-3H3,(H,25,27)/t14-/m0/s1
InChIKeyXILXHBNABJNKFY-AWEZNQCLSA-N
MW479.98 g/mol
LogP4.71
Rot. Bonds8

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

ethyl 2-[[(2S)-2-[2-(4-chloro-3-methylphenoxy)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2454618) has the molecular formula C23H26ClNO6S and a molecular weight of 479.98 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-[2-(4-chloro-3-methylphenoxy)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-[2-(4-chloro-3-methylphenoxy)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2454618
Molecular FormulaC23H26ClNO6S
Molecular Weight479.98 g/mol
Exact Mass479.12
IUPAC Nameethyl 2-[[(2S)-2-[2-(4-chloro-3-methylphenoxy)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)COc2ccc(Cl)c(C)c2)sc2c1CCCC2
InChIInChI=1S/C23H26ClNO6S/c1-4-29-23(28)20-16-7-5-6-8-18(16)32-22(20)25-21(27)14(3)31-19(26)12-30-15-9-10-17(24)13(2)11-15/h9-11,14H,4-8,12H2,1-3H3,(H,25,27)/t14-/m0/s1
InChIKeyXILXHBNABJNKFY-AWEZNQCLSA-N
XLogP4.71
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.98
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

ethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19191253
ethyl 2-[[(2S)-2-[2-(4-hydroxyphenyl)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92529063
ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987080
ethyl 2-[2-(2-methylbenzoyl)oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4837792
[1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloropyridine-3-carboxylate
CID 23860315
ethyl 2-[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4012584
2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3153458
ethyl 2-[(2,3,6-trichlorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19171025
ethyl 2-[2-[2-(2-nitrophenyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16958764
ethyl 2-(2-phenoxypropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2945916
ethyl 2-[2-[2-(1-adamantyl)acetyl]oxypropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4213529
[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23888091

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-[2-(4-chloro-3-methylphenoxy)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-2-[2-(4-chloro-3-methylphenoxy)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2454618) is ethyl 2-[[(2S)-2-[2-(4-chloro-3-methylphenoxy)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-2-[2-(4-chloro-3-methylphenoxy)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-2-[2-(4-chloro-3-methylphenoxy)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)COc2ccc(Cl)c(C)c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[(2S)-2-[2-(4-chloro-3-methylphenoxy)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XILXHBNABJNKFY-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26ClNO6S/c1-4-29-23(28)20-16-7-5-6-8-18(16)32-22(20)25-21(27)14(3)31-19(26)12-30-15-9-10-17(24)13(2)11-15/h9-11,14H,4-8,12H2,1-3H3,(H,25,27)/t14-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-[2-(4-chloro-3-methylphenoxy)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[(2S)-2-[2-(4-chloro-3-methylphenoxy)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 479.98 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-[2-(4-chloro-3-methylphenoxy)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2454618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).