methyl 2-[[3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C19H20N4O6S2 — CID 137122925

IUPACmethyl 2-[[3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(/N=N/c2ccc(S(N)(=O)=O)cc2)=C(C)O)sc2c1CCC2
InChIInChI=1S/C19H20N4O6S2/c1-10(24)16(23-22-11-6-8-12(9-7-11)31(20,27)28)17(25)21-18-15(19(26)29-2)13-4-3-5-14(13)30-18/h6-9,24H,3-5H2,1-2H3,(H,21,25)(H2,20,27,28)/b16-10?,23-22+
InChIKeyFRMWTHLJBDLTJH-VNZMLDBOSA-N
MW464.53 g/mol
LogP3.18
Rot. Bonds6

About methyl 2-[[3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

methyl 2-[[3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 137122925) has the molecular formula C19H20N4O6S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is methyl 2-[[3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID137122925
Molecular FormulaC19H20N4O6S2
Molecular Weight464.53 g/mol
Exact Mass464.08
IUPAC Namemethyl 2-[[3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(/N=N/c2ccc(S(N)(=O)=O)cc2)=C(C)O)sc2c1CCC2
InChIInChI=1S/C19H20N4O6S2/c1-10(24)16(23-22-11-6-8-12(9-7-11)31(20,27)28)17(25)21-18-15(19(26)29-2)13-4-3-5-14(13)30-18/h6-9,24H,3-5H2,1-2H3,(H,21,25)(H2,20,27,28)/b16-10?,23-22+
InChIKeyFRMWTHLJBDLTJH-VNZMLDBOSA-N
XLogP3.18
TPSA160.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(E)-2-[(3,4-diethoxyphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 135461345
methyl 2-[[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 135635886
methyl 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7543956
[2-oxo-2-[2-(4-sulfamoylphenyl)ethylamino]ethyl] 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42964051
methyl 2-[[2-oxo-2-[2-(2-phenylethylidene)hydrazinyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3328491
methyl 2-[[2-(4-hydroxybenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16539862
methyl 2-[[2-(4-methylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 41139603
methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23964322
methyl 2-[[2-(2-cyclohexylidenehydrazinyl)-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4078124
ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135465043
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[(3-methylsulfonylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7267113

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 137122925) is methyl 2-[[3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(/N=N/c2ccc(S(N)(=O)=O)cc2)=C(C)O)sc2c1CCC2.
What is the InChIKey of methyl 2-[[3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is FRMWTHLJBDLTJH-VNZMLDBOSA-N. The full InChI is InChI=1S/C19H20N4O6S2/c1-10(24)16(23-22-11-6-8-12(9-7-11)31(20,27)28)17(25)21-18-15(19(26)29-2)13-4-3-5-14(13)30-18/h6-9,24H,3-5H2,1-2H3,(H,21,25)(H2,20,27,28)/b16-10?,23-22+.
What are the key properties of methyl 2-[[3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
methyl 2-[[3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 464.53 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 137122925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).