diethyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate

C24H28N2O7S2 — CID 23856517

IUPACdiethyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)cc1
InChIInChI=1S/C24H28N2O7S2/c1-6-14-26(15-7-2)35(30,31)18-12-10-17(11-13-18)21(27)25-22-19(23(28)32-8-3)16(5)20(34-22)24(29)33-9-4/h6-7,10-13H,1-2,8-9,14-15H2,3-5H3,(H,25,27)
InChIKeyVRYRQXQIZRAMLY-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.02
Rot. Bonds12

About diethyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 23856517) has the molecular formula C24H28N2O7S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is diethyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID23856517
Molecular FormulaC24H28N2O7S2
Molecular Weight520.63 g/mol
Exact Mass520.13
IUPAC Namediethyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)cc1
InChIInChI=1S/C24H28N2O7S2/c1-6-14-26(15-7-2)35(30,31)18-12-10-17(11-13-18)21(27)25-22-19(23(28)32-8-3)16(5)20(34-22)24(29)33-9-4/h6-7,10-13H,1-2,8-9,14-15H2,3-5H3,(H,25,27)
InChIKeyVRYRQXQIZRAMLY-UHFFFAOYSA-N
XLogP4.02
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23731713
dimethyl 5-[[4-(diethylsulfamoyl)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 41085326
ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 3646817
ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5-nitrothiophene-3-carboxylate
CID 23936751
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
diethyl 3-methyl-5-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2883986
methyl 4-carbamoyl-5-[[4-(dipropylsulfamoyl)benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 44918674
diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
CID 1112428
ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-(morpholine-4-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 4225574
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 7579443
diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23829170

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 23856517) is diethyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)cc1.
What is the InChIKey of diethyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is VRYRQXQIZRAMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O7S2/c1-6-14-26(15-7-2)35(30,31)18-12-10-17(11-13-18)21(27)25-22-19(23(28)32-8-3)16(5)20(34-22)24(29)33-9-4/h6-7,10-13H,1-2,8-9,14-15H2,3-5H3,(H,25,27).
What are the key properties of diethyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 520.63 g/mol, XLogP of 4.02, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 23856517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).