2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate

C21H22N2O7S2 — CID 55490863

IUPAC2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)c2ccco2)sc1C(=O)OCCOc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C21H22N2O7S2/c1-14-13-18(22-20(24)17-5-4-10-29-17)31-19(14)21(25)30-12-11-28-15-6-8-16(9-7-15)32(26,27)23(2)3/h4-10,13H,11-12H2,1-3H3,(H,22,24)
InChIKeyJCHBBQPCKFOEGH-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.39
Rot. Bonds9

About 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate

2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate (PubChem CID 55490863) has the molecular formula C21H22N2O7S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
PubChem CID55490863
Molecular FormulaC21H22N2O7S2
Molecular Weight478.55 g/mol
Exact Mass478.09
IUPAC Name2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)c2ccco2)sc1C(=O)OCCOc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C21H22N2O7S2/c1-14-13-18(22-20(24)17-5-4-10-29-17)31-19(14)21(25)30-12-11-28-15-6-8-16(9-7-15)32(26,27)23(2)3/h4-10,13H,11-12H2,1-3H3,(H,22,24)
InChIKeyJCHBBQPCKFOEGH-UHFFFAOYSA-N
XLogP3.39
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenoxy)ethyl 5-(furan-2-carbonylamino)thiophene-2-carboxylate
CID 46512241
[2-oxo-2-(prop-2-enylamino)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 17404648
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 55521763
N-[4-(dimethylsulfamoyl)phenyl]furan-2-carboxamide
CID 2672857
2-(4-methoxyphenoxy)ethyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 4803837
N-[4-methyl-5-[2-(methylamino)ethylcarbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 119501782
(2-amino-2-oxo-1-phenylethyl) 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 55495739
N-[5-[(1-amino-2-methylpropan-2-yl)carbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
CID 119522920
N-[5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
CID 51297207
N-[4-methyl-5-[(4-propan-2-yloxyphenyl)methylcarbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 55588228
[(3R)-2-oxooxolan-3-yl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 40952480
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 3-fluoro-4-methylbenzoate
CID 9381384

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate (CID 55490863) is 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate is Cc1cc(NC(=O)c2ccco2)sc1C(=O)OCCOc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is JCHBBQPCKFOEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7S2/c1-14-13-18(22-20(24)17-5-4-10-29-17)31-19(14)21(25)30-12-11-28-15-6-8-16(9-7-15)32(26,27)23(2)3/h4-10,13H,11-12H2,1-3H3,(H,22,24).
What are the key properties of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 55490863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).