ethyl 4-(4-fluorophenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate

C19H15FN2O6S2 — CID 19203814

IUPACethyl 4-(4-fluorophenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H15FN2O6S2/c1-2-28-19(23)17-16(12-6-8-13(20)9-7-12)11-29-18(17)21-30(26,27)15-5-3-4-14(10-15)22(24)25/h3-11,21H,2H2,1H3
InChIKeyNDASGVQPUQEMPN-UHFFFAOYSA-N
MW450.47 g/mol
LogP4.44
Rot. Bonds7

About ethyl 4-(4-fluorophenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate

ethyl 4-(4-fluorophenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate (PubChem CID 19203814) has the molecular formula C19H15FN2O6S2 and a molecular weight of 450.47 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
PubChem CID19203814
Molecular FormulaC19H15FN2O6S2
Molecular Weight450.47 g/mol
Exact Mass450.04
IUPAC Nameethyl 4-(4-fluorophenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)csc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H15FN2O6S2/c1-2-28-19(23)17-16(12-6-8-13(20)9-7-12)11-29-18(17)21-30(26,27)15-5-3-4-14(10-15)22(24)25/h3-11,21H,2H2,1H3
InChIKeyNDASGVQPUQEMPN-UHFFFAOYSA-N
XLogP4.44
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.44
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 4-(2,4-dimethylphenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
CID 19228915
ethyl 2-(naphthalen-2-ylsulfonylamino)-4-phenylthiophene-3-carboxylate
CID 19203355
ethyl 2-(cyclohexanecarbonylamino)-4-(3-nitrophenyl)thiophene-3-carboxylate
CID 1194512
ethyl 2-[2-[(4-fluorophenyl)sulfonylamino]butanoylamino]-4-phenylthiophene-3-carboxylate
CID 110502542
ethyl 4-(2,4-dimethylphenyl)-2-(naphthalen-2-ylsulfonylamino)thiophene-3-carboxylate
CID 19228872
ethyl 4-(4-fluorophenyl)-2-(thiophene-2-carbonylamino)thiophene-3-carboxylate
CID 1189205
ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1229733
ethyl 4-(3-nitrophenyl)-2-[(6-oxo-1H-pyridazine-3-carbonyl)amino]thiophene-3-carboxylate
CID 108805358
ethyl 2-[(4-fluorophenyl)sulfonylamino]-4,5-dimethylthiophene-3-carboxylate
CID 1247869
ethyl 4-(4-fluorophenyl)-2-[(3,4,5-trimethoxybenzoyl)amino]thiophene-3-carboxylate
CID 2133017
ethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
CID 2053737
ethyl 2-[[2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 3285990

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate (CID 19203814) is ethyl 4-(4-fluorophenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)csc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate?
The InChIKey is NDASGVQPUQEMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O6S2/c1-2-28-19(23)17-16(12-6-8-13(20)9-7-12)11-29-18(17)21-30(26,27)15-5-3-4-14(10-15)22(24)25/h3-11,21H,2H2,1H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate?
ethyl 4-(4-fluorophenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate has a molecular weight of 450.47 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19203814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).