ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H28Cl2N2O6S — CID 3881922

IUPACethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C(NC(=O)c2ccc(Cl)cc2Cl)C(C)C)sc2c1CCCC2
InChIInChI=1S/C25H28Cl2N2O6S/c1-4-34-24(32)20-16-7-5-6-8-18(16)36-23(20)28-19(30)12-35-25(33)21(13(2)3)29-22(31)15-10-9-14(26)11-17(15)27/h9-11,13,21H,4-8,12H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyTZWCEQKXWNXMTQ-UHFFFAOYSA-N
MW555.48 g/mol
LogP5.05
Rot. Bonds9

About ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3881922) has the molecular formula C25H28Cl2N2O6S and a molecular weight of 555.48 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3881922
Molecular FormulaC25H28Cl2N2O6S
Molecular Weight555.48 g/mol
Exact Mass554.10
IUPAC Nameethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)C(NC(=O)c2ccc(Cl)cc2Cl)C(C)C)sc2c1CCCC2
InChIInChI=1S/C25H28Cl2N2O6S/c1-4-34-24(32)20-16-7-5-6-8-18(16)36-23(20)28-19(30)12-35-25(33)21(13(2)3)29-22(31)15-10-9-14(26)11-17(15)27/h9-11,13,21H,4-8,12H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyTZWCEQKXWNXMTQ-UHFFFAOYSA-N
XLogP5.05
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.48
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[2-(2,4-dichlorophenoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23931856
ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987080
ethyl 2-[[2-(4-chlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 5116116
ethyl 2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1107603
ethyl 2-[3-(2,4-dichlorophenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100606539
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 16564610
diethyl 2-[(2,4-dichlorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 4144845
ethyl 2-[[2-[(4-chlorophenyl)methylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 11837269
ethyl 2-[3-(4-chlorophenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19220872
ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18876068
ethyl 2-[(2,5-dichlorothiophene-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4580647
ethyl 2-[(5-chloro-2-methoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1336952

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3881922) is ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)C(NC(=O)c2ccc(Cl)cc2Cl)C(C)C)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is TZWCEQKXWNXMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O6S/c1-4-34-24(32)20-16-7-5-6-8-18(16)36-23(20)28-19(30)12-35-25(33)21(13(2)3)29-22(31)15-10-9-14(26)11-17(15)27/h9-11,13,21H,4-8,12H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 555.48 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3881922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).