ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5-nitrothiophene-3-carboxylate

C20H21N3O7S2 — CID 23936751

IUPACethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5-nitrothiophene-3-carboxylate
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc([N+](=O)[O-])cc2C(=O)OCC)cc1
InChIInChI=1S/C20H21N3O7S2/c1-4-11-22(12-5-2)32(28,29)15-9-7-14(8-10-15)18(24)21-19-16(20(25)30-6-3)13-17(31-19)23(26)27/h4-5,7-10,13H,1-2,6,11-12H2,3H3,(H,21,24)
InChIKeyXOGZKTGRSHZAMP-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.45
Rot. Bonds11

About ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5-nitrothiophene-3-carboxylate

ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5-nitrothiophene-3-carboxylate (PubChem CID 23936751) has the molecular formula C20H21N3O7S2 and a molecular weight of 479.54 g/mol. Its IUPAC name is ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5-nitrothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5-nitrothiophene-3-carboxylate
PubChem CID23936751
Molecular FormulaC20H21N3O7S2
Molecular Weight479.54 g/mol
Exact Mass479.08
IUPAC Nameethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5-nitrothiophene-3-carboxylate
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc([N+](=O)[O-])cc2C(=O)OCC)cc1
InChIInChI=1S/C20H21N3O7S2/c1-4-11-22(12-5-2)32(28,29)15-9-7-14(8-10-15)18(24)21-19-16(20(25)30-6-3)13-17(31-19)23(26)27/h4-5,7-10,13H,1-2,6,11-12H2,3H3,(H,21,24)
InChIKeyXOGZKTGRSHZAMP-UHFFFAOYSA-N
XLogP3.45
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5-nitrothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(4-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23739565
diethyl 5-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 23856517
ethyl 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 3679747
ethyl 2-[(3-fluorobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23768331
ethyl 2-[(2-methylbenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23940835
ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23731713
ethyl 5-nitro-2-(propanoylamino)thiophene-3-carboxylate
CID 7121685
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-[(5-chloro-2-nitrobenzoyl)amino]-5-nitrothiophene-3-carboxylate
CID 23931529
ethyl 2-[[4-(dimethylsulfamoyl)benzoyl]amino]-5-phenylthiophene-3-carboxylate
CID 28692926
4-[bis(prop-2-enyl)sulfamoyl]-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 3545513
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5-nitrothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5-nitrothiophene-3-carboxylate (CID 23936751) is ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5-nitrothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5-nitrothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5-nitrothiophene-3-carboxylate is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc([N+](=O)[O-])cc2C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5-nitrothiophene-3-carboxylate?
The InChIKey is XOGZKTGRSHZAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7S2/c1-4-11-22(12-5-2)32(28,29)15-9-7-14(8-10-15)18(24)21-19-16(20(25)30-6-3)13-17(31-19)23(26)27/h4-5,7-10,13H,1-2,6,11-12H2,3H3,(H,21,24).
What are the key properties of ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5-nitrothiophene-3-carboxylate?
ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5-nitrothiophene-3-carboxylate has a molecular weight of 479.54 g/mol, XLogP of 3.45, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]amino]-5-nitrothiophene-3-carboxylate is sourced from PubChem (CID 23936751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).