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

C22H26N2O7S2 — CID 4543347

IUPACethyl 2-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)sc2c1CCC2
InChIInChI=1S/C22H26N2O7S2/c1-4-30-22(27)20-16-6-5-7-17(16)32-21(20)23-18(25)13-31-19(26)12-24(3)33(28,29)15-10-8-14(2)9-11-15/h8-11H,4-7,12-13H2,1-3H3,(H,23,25)
InChIKeyMTZZCVJSOCGVJY-UHFFFAOYSA-N
MW494.59 g/mol
LogP2.52
Rot. Bonds9

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

ethyl 2-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 4543347) has the molecular formula C22H26N2O7S2 and a molecular weight of 494.59 g/mol. Its IUPAC name is ethyl 2-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID4543347
Molecular FormulaC22H26N2O7S2
Molecular Weight494.59 g/mol
Exact Mass494.12
IUPAC Nameethyl 2-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)sc2c1CCC2
InChIInChI=1S/C22H26N2O7S2/c1-4-30-22(27)20-16-6-5-7-17(16)32-21(20)23-18(25)13-31-19(26)12-24(3)33(28,29)15-10-8-14(2)9-11-15/h8-11H,4-7,12-13H2,1-3H3,(H,23,25)
InChIKeyMTZZCVJSOCGVJY-UHFFFAOYSA-N
XLogP2.52
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2203001
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2222334
2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4796157
ethyl 2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7775841
ethyl 2-[[2-(4-methylsulfonylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2670520
ethyl 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126145897
ethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4261979
methyl 2-[[2-(4-methylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16521463
ethyl 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 51345491
ethyl 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126117930
ethyl 2-[[2-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 25043879
ethyl 2-[[4-[cyclopentyl(methyl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 43947306

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 4543347) is ethyl 2-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is MTZZCVJSOCGVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S2/c1-4-30-22(27)20-16-6-5-7-17(16)32-21(20)23-18(25)13-31-19(26)12-24(3)33(28,29)15-10-8-14(2)9-11-15/h8-11H,4-7,12-13H2,1-3H3,(H,23,25).
What are the key properties of ethyl 2-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4543347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).