methyl 4-(4-ethylphenyl)-2-[(2-nitrophenyl)sulfonylamino]thiophene-3-carboxylate

C20H18N2O6S2 — CID 19228895

IUPACmethyl 4-(4-ethylphenyl)-2-[(2-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
SMILESCCc1ccc(-c2csc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c2C(=O)OC)cc1
InChIInChI=1S/C20H18N2O6S2/c1-3-13-8-10-14(11-9-13)15-12-29-19(18(15)20(23)28-2)21-30(26,27)17-7-5-4-6-16(17)22(24)25/h4-12,21H,3H2,1-2H3
InChIKeyCIRJLCWWJORTEX-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.47
Rot. Bonds7

About methyl 4-(4-ethylphenyl)-2-[(2-nitrophenyl)sulfonylamino]thiophene-3-carboxylate

methyl 4-(4-ethylphenyl)-2-[(2-nitrophenyl)sulfonylamino]thiophene-3-carboxylate (PubChem CID 19228895) has the molecular formula C20H18N2O6S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is methyl 4-(4-ethylphenyl)-2-[(2-nitrophenyl)sulfonylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-ethylphenyl)-2-[(2-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
PubChem CID19228895
Molecular FormulaC20H18N2O6S2
Molecular Weight446.51 g/mol
Exact Mass446.06
IUPAC Namemethyl 4-(4-ethylphenyl)-2-[(2-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
SMILESCCc1ccc(-c2csc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c2C(=O)OC)cc1
InChIInChI=1S/C20H18N2O6S2/c1-3-13-8-10-14(11-9-13)15-12-29-19(18(15)20(23)28-2)21-30(26,27)17-7-5-4-6-16(17)22(24)25/h4-12,21H,3H2,1-2H3
InChIKeyCIRJLCWWJORTEX-UHFFFAOYSA-N
XLogP4.47
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.47
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

methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19229496
methyl 4-(4-ethylphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 19199792
methyl 2-(butanoylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199669
ethyl 5-ethyl-2-[(2-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
CID 19203695
methyl 2-(cyclopropanecarbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19228640
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19199948
ethyl 4-(4-fluorophenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
CID 19203814
2-(4-ethylphenoxy)-N'-(2-nitrophenyl)sulfonylacetohydrazide
CID 3374896
methyl 4-(4-bromophenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3441209
methyl 2-[(4-chloro-3,5-dinitrobenzoyl)amino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 4067565
methyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate
CID 52700388
methyl 2-[[4-(2-hydroxyethylamino)-3-nitrobenzoyl]amino]-4-phenylthiophene-3-carboxylate
CID 23990041

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethylphenyl)-2-[(2-nitrophenyl)sulfonylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-ethylphenyl)-2-[(2-nitrophenyl)sulfonylamino]thiophene-3-carboxylate (CID 19228895) is methyl 4-(4-ethylphenyl)-2-[(2-nitrophenyl)sulfonylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-ethylphenyl)-2-[(2-nitrophenyl)sulfonylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-ethylphenyl)-2-[(2-nitrophenyl)sulfonylamino]thiophene-3-carboxylate is CCc1ccc(-c2csc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])c2C(=O)OC)cc1.
What is the InChIKey of methyl 4-(4-ethylphenyl)-2-[(2-nitrophenyl)sulfonylamino]thiophene-3-carboxylate?
The InChIKey is CIRJLCWWJORTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S2/c1-3-13-8-10-14(11-9-13)15-12-29-19(18(15)20(23)28-2)21-30(26,27)17-7-5-4-6-16(17)22(24)25/h4-12,21H,3H2,1-2H3.
What are the key properties of methyl 4-(4-ethylphenyl)-2-[(2-nitrophenyl)sulfonylamino]thiophene-3-carboxylate?
methyl 4-(4-ethylphenyl)-2-[(2-nitrophenyl)sulfonylamino]thiophene-3-carboxylate has a molecular weight of 446.51 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethylphenyl)-2-[(2-nitrophenyl)sulfonylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19228895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).