ethyl 2-[[2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C22H28N2O5S — CID 2699071

IUPACethyl 2-[[2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(C)Cc2ccc(OC)cc2OC)sc2c1CCC2
InChIInChI=1S/C22H28N2O5S/c1-5-29-22(26)20-16-7-6-8-18(16)30-21(20)23-19(25)13-24(2)12-14-9-10-15(27-3)11-17(14)28-4/h9-11H,5-8,12-13H2,1-4H3,(H,23,25)
InChIKeyOZMCJLHWPADFGB-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.50
Rot. Bonds9

About ethyl 2-[[2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 2699071) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is ethyl 2-[[2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID2699071
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Nameethyl 2-[[2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(C)Cc2ccc(OC)cc2OC)sc2c1CCC2
InChIInChI=1S/C22H28N2O5S/c1-5-29-22(26)20-16-7-6-8-18(16)30-21(20)23-19(25)13-24(2)12-14-9-10-15(27-3)11-17(14)28-4/h9-11H,5-8,12-13H2,1-4H3,(H,23,25)
InChIKeyOZMCJLHWPADFGB-UHFFFAOYSA-N
XLogP3.50
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-[benzyl(methyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8901317
ethyl 2-[[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2699913
ethyl 2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 108807811
ethyl 2-[[2-(3,4,5-trimethoxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3891408
ethyl 2-[[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3956012
ethyl 2-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 41323826
ethyl 2-[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126120035
ethyl 2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1115914
ethyl 2-[[2-[(1-ethylpyrazol-4-yl)methyl-methylamino]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17277668
ethyl 2-[[2-(7-methoxy-4-methylquinolin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1034114
ethyl 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3959654
ethyl 2-[(4-methoxy-2-methylphenyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19678190

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 2699071) is ethyl 2-[[2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN(C)Cc2ccc(OC)cc2OC)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is OZMCJLHWPADFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-5-29-22(26)20-16-7-6-8-18(16)30-21(20)23-19(25)13-24(2)12-14-9-10-15(27-3)11-17(14)28-4/h9-11H,5-8,12-13H2,1-4H3,(H,23,25).
What are the key properties of ethyl 2-[[2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 432.54 g/mol, XLogP of 3.50, 9 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-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2699071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).