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

C23H28N2O7S2 — CID 2105155

IUPACmethyl 2-[[2-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)sc2c1CCC2
InChIInChI=1S/C23H28N2O7S2/c1-13(2)20(25-34(29,30)15-10-8-14(3)9-11-15)23(28)32-12-18(26)24-21-19(22(27)31-4)16-6-5-7-17(16)33-21/h8-11,13,20,25H,5-7,12H2,1-4H3,(H,24,26)/t20-/m0/s1
InChIKeyGNXKIMGVTZUFHH-FQEVSTJZSA-N
MW508.62 g/mol
LogP2.82
Rot. Bonds9

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

methyl 2-[[2-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 2105155) has the molecular formula C23H28N2O7S2 and a molecular weight of 508.62 g/mol. Its IUPAC name is methyl 2-[[2-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID2105155
Molecular FormulaC23H28N2O7S2
Molecular Weight508.62 g/mol
Exact Mass508.13
IUPAC Namemethyl 2-[[2-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)sc2c1CCC2
InChIInChI=1S/C23H28N2O7S2/c1-13(2)20(25-34(29,30)15-10-8-14(3)9-11-15)23(28)32-12-18(26)24-21-19(22(27)31-4)16-6-5-7-17(16)33-21/h8-11,13,20,25H,5-7,12H2,1-4H3,(H,24,26)/t20-/m0/s1
InChIKeyGNXKIMGVTZUFHH-FQEVSTJZSA-N
XLogP2.82
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

Ethyl 4-cyclopropyl-2-[[2-[3-(4-methylphenyl)sulfonylpropanoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 4022728
Ethyl 5-phenyl-2-[[2-(3-sulfamoylbenzoyl)oxyacetyl]amino]thiophene-3-carboxylate
CID 2108163
[2-[(3-Carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-(phenylsulfamoyl)benzoate
CID 2465488
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 2527188
methyl 2-[[2-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyloxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3445623
Ethyl 2-[2-[3-(dimethylsulfamoyl)benzoyl]oxypropanoylamino]-5-phenylthiophene-3-carboxylate
CID 4027631
Ethyl 2-[[2-[3-(benzenesulfonyl)propanoyloxy]acetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 4536217
Ethyl 2-(4-(morpholinosulfonyl)benzamido)-4-phenylthiophene-3-carboxylate
CID 4662247
Ethyl 2-[[2-(3-acetamido-3-phenylpropanoyl)oxyacetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 24979599
Ethyl 2-[[2-[3-(benzenesulfonamido)propanoyloxy]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 25161887
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 4847809
Ethyl 2-[[2-[3-(thiophen-2-ylsulfonylamino)propanoyloxy]acetyl]amino]benzoate
CID 16286603

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 2105155) is methyl 2-[[2-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)sc2c1CCC2.
What is the InChIKey of methyl 2-[[2-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is GNXKIMGVTZUFHH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N2O7S2/c1-13(2)20(25-34(29,30)15-10-8-14(3)9-11-15)23(28)32-12-18(26)24-21-19(22(27)31-4)16-6-5-7-17(16)33-21/h8-11,13,20,25H,5-7,12H2,1-4H3,(H,24,26)/t20-/m0/s1.
What are the key properties of methyl 2-[[2-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[2-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 2105155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).