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

C24H28ClNO6S — CID 4012584

IUPACethyl 2-[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)OC(=O)COc2ccc(Cl)cc2C)sc2c1CCC(C)C2
InChIInChI=1S/C24H28ClNO6S/c1-5-30-24(29)21-17-8-6-13(2)10-19(17)33-23(21)26-22(28)15(4)32-20(27)12-31-18-9-7-16(25)11-14(18)3/h7,9,11,13,15H,5-6,8,10,12H2,1-4H3,(H,26,28)
InChIKeyXHPXOFMOLKPFEZ-UHFFFAOYSA-N
MW494.01 g/mol
LogP4.96
Rot. Bonds8

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

ethyl 2-[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4012584) has the molecular formula C24H28ClNO6S and a molecular weight of 494.01 g/mol. Its IUPAC name is ethyl 2-[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4012584
Molecular FormulaC24H28ClNO6S
Molecular Weight494.01 g/mol
Exact Mass493.13
IUPAC Nameethyl 2-[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)OC(=O)COc2ccc(Cl)cc2C)sc2c1CCC(C)C2
InChIInChI=1S/C24H28ClNO6S/c1-5-30-24(29)21-17-8-6-13(2)10-19(17)33-23(21)26-22(28)15(4)32-20(27)12-31-18-9-7-16(25)11-14(18)3/h7,9,11,13,15H,5-6,8,10,12H2,1-4H3,(H,26,28)
InChIKeyXHPXOFMOLKPFEZ-UHFFFAOYSA-N
XLogP4.96
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[2-(2,5-dichlorobenzoyl)oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3428239
ethyl 2-[2-(2-chloro-4,5-difluorobenzoyl)oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3958199
2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2790019
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] 4-methyl-1,3-thiazole-5-carboxylate
CID 55768910
[(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
[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-[[(2S)-2-[2-(4-chloro-3-methylphenoxy)acetyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2454618
ethyl (6R)-6-methyl-2-[[(2R)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2454356
propan-2-yl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3280833
ethyl (6R)-2-[[4-[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2240198
ethyl (6R)-2-[[(2S)-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 97354153

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4012584) is ethyl 2-[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)OC(=O)COc2ccc(Cl)cc2C)sc2c1CCC(C)C2.
What is the InChIKey of ethyl 2-[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XHPXOFMOLKPFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO6S/c1-5-30-24(29)21-17-8-6-13(2)10-19(17)33-23(21)26-22(28)15(4)32-20(27)12-31-18-9-7-16(25)11-14(18)3/h7,9,11,13,15H,5-6,8,10,12H2,1-4H3,(H,26,28).
What are the key properties of ethyl 2-[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 494.01 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(4-chloro-2-methylphenoxy)acetyl]oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4012584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).