ethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate

C15H16N2O6S2 — CID 2053737

IUPACethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)sc(C)c1C
InChIInChI=1S/C15H16N2O6S2/c1-4-23-15(18)13-9(2)10(3)24-14(13)16-25(21,22)12-7-5-11(6-8-12)17(19)20/h5-8,16H,4H2,1-3H3
InChIKeyMRFATQKNBVINFU-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.25
Rot. Bonds6

About ethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate (PubChem CID 2053737) has the molecular formula C15H16N2O6S2 and a molecular weight of 384.44 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
PubChem CID2053737
Molecular FormulaC15H16N2O6S2
Molecular Weight384.44 g/mol
Exact Mass384.04
IUPAC Nameethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)sc(C)c1C
InChIInChI=1S/C15H16N2O6S2/c1-4-23-15(18)13-9(2)10(3)24-14(13)16-25(21,22)12-7-5-11(6-8-12)17(19)20/h5-8,16H,4H2,1-3H3
InChIKeyMRFATQKNBVINFU-UHFFFAOYSA-N
XLogP3.25
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylthiophene-3-carboxylate
CID 1247869
ethyl 4,5-dimethyl-2-(1H-pyrrol-3-ylsulfonylamino)thiophene-3-carboxylate
CID 43624159
ethyl 5-[(4-nitrophenyl)sulfonylamino]-1,3,4-thiadiazole-2-carboxylate
CID 71852333
ethyl 2-(difluoromethylsulfonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 43624158
ethyl 2-[(4-ethylsulfonylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 7579443
4-nitro-N-(2,3,4,5,6-pentamethylphenyl)benzenesulfonamide
CID 101434436
methyl 4-ethyl-5-methyl-2-[(4-methylphenyl)sulfonylamino]thiophene-3-carboxylate
CID 71654905
ethyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1256694
ethyl 4-(2,4-dimethylphenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
CID 19228915
ethyl 4-(4-fluorophenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
CID 19203814
ethyl 4,5-dimethyl-2-(2-methylpropylsulfamoylamino)thiophene-3-carboxylate
CID 114816277
ethyl 4-(benzylcarbamoyl)-3-methyl-5-[(2-methyl-5-nitrophenyl)sulfonylamino]thiophene-2-carboxylate
CID 126121893

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate (CID 2053737) is ethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate?
The InChIKey is MRFATQKNBVINFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6S2/c1-4-23-15(18)13-9(2)10(3)24-14(13)16-25(21,22)12-7-5-11(6-8-12)17(19)20/h5-8,16H,4H2,1-3H3.
What are the key properties of ethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate has a molecular weight of 384.44 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate is sourced from PubChem (CID 2053737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).