ethyl 2-[(3,4-dimethylphenyl)sulfonylamino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate

C24H22N2O6S2 — CID 110504734

IUPACethyl 2-[(3,4-dimethylphenyl)sulfonylamino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)sc1NS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C24H22N2O6S2/c1-4-32-24(29)20-12-16(13-26-22(27)18-7-5-6-8-19(18)23(26)28)33-21(20)25-34(30,31)17-10-9-14(2)15(3)11-17/h5-12,25H,4,13H2,1-3H3
InChIKeyJFXQRMWHSDXKID-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.14
Rot. Bonds7

About ethyl 2-[(3,4-dimethylphenyl)sulfonylamino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate

ethyl 2-[(3,4-dimethylphenyl)sulfonylamino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate (PubChem CID 110504734) has the molecular formula C24H22N2O6S2 and a molecular weight of 498.58 g/mol. Its IUPAC name is ethyl 2-[(3,4-dimethylphenyl)sulfonylamino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3,4-dimethylphenyl)sulfonylamino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
PubChem CID110504734
Molecular FormulaC24H22N2O6S2
Molecular Weight498.58 g/mol
Exact Mass498.09
IUPAC Nameethyl 2-[(3,4-dimethylphenyl)sulfonylamino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)sc1NS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C24H22N2O6S2/c1-4-32-24(29)20-12-16(13-26-22(27)18-7-5-6-8-19(18)23(26)28)33-21(20)25-34(30,31)17-10-9-14(2)15(3)11-17/h5-12,25H,4,13H2,1-3H3
InChIKeyJFXQRMWHSDXKID-UHFFFAOYSA-N
XLogP4.14
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetamido-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496069
ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-(2-methylpropanoylamino)thiophene-3-carboxylate
CID 110496073
ethyl 2-[(4-bromobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496091
ethyl 2-[(2-cyclohexylacetyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496186
ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate
CID 110496170
ethyl 2-[(2,5-difluorobenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496214
ethyl 2-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate
CID 110496175
ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(4-methoxy-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 110496180
ethyl 5-ethyl-2-[(2-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
CID 19203695
ethyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 110496192
ethyl 2-(naphthalen-2-ylsulfonylamino)-5-phenylthiophene-3-carboxylate
CID 19203351
ethyl 2-[(3,5-dichlorophenyl)sulfonylamino]-5-phenylthiophene-3-carboxylate
CID 146601260

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4-dimethylphenyl)sulfonylamino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3,4-dimethylphenyl)sulfonylamino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate (CID 110504734) is ethyl 2-[(3,4-dimethylphenyl)sulfonylamino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3,4-dimethylphenyl)sulfonylamino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3,4-dimethylphenyl)sulfonylamino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate is CCOC(=O)c1cc(CN2C(=O)c3ccccc3C2=O)sc1NS(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of ethyl 2-[(3,4-dimethylphenyl)sulfonylamino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate?
The InChIKey is JFXQRMWHSDXKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6S2/c1-4-32-24(29)20-12-16(13-26-22(27)18-7-5-6-8-19(18)23(26)28)33-21(20)25-34(30,31)17-10-9-14(2)15(3)11-17/h5-12,25H,4,13H2,1-3H3.
What are the key properties of ethyl 2-[(3,4-dimethylphenyl)sulfonylamino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate?
ethyl 2-[(3,4-dimethylphenyl)sulfonylamino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4-dimethylphenyl)sulfonylamino]-5-[(1,3-dioxoisoindol-2-yl)methyl]thiophene-3-carboxylate is sourced from PubChem (CID 110504734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).