ethyl 4-(2,4-dimethylphenyl)-2-(naphthalen-2-ylsulfonylamino)thiophene-3-carboxylate

C25H23NO4S2 — CID 19228872

IUPACethyl 4-(2,4-dimethylphenyl)-2-(naphthalen-2-ylsulfonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H23NO4S2/c1-4-30-25(27)23-22(21-12-9-16(2)13-17(21)3)15-31-24(23)26-32(28,29)20-11-10-18-7-5-6-8-19(18)14-20/h5-15,26H,4H2,1-3H3
InChIKeyPJHDKZFXEYCEFZ-UHFFFAOYSA-N
MW465.60 g/mol
LogP6.16
Rot. Bonds6

About ethyl 4-(2,4-dimethylphenyl)-2-(naphthalen-2-ylsulfonylamino)thiophene-3-carboxylate

ethyl 4-(2,4-dimethylphenyl)-2-(naphthalen-2-ylsulfonylamino)thiophene-3-carboxylate (PubChem CID 19228872) has the molecular formula C25H23NO4S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is ethyl 4-(2,4-dimethylphenyl)-2-(naphthalen-2-ylsulfonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-dimethylphenyl)-2-(naphthalen-2-ylsulfonylamino)thiophene-3-carboxylate
PubChem CID19228872
Molecular FormulaC25H23NO4S2
Molecular Weight465.60 g/mol
Exact Mass465.11
IUPAC Nameethyl 4-(2,4-dimethylphenyl)-2-(naphthalen-2-ylsulfonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C25H23NO4S2/c1-4-30-25(27)23-22(21-12-9-16(2)13-17(21)3)15-31-24(23)26-32(28,29)20-11-10-18-7-5-6-8-19(18)14-20/h5-15,26H,4H2,1-3H3
InChIKeyPJHDKZFXEYCEFZ-UHFFFAOYSA-N
XLogP6.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(naphthalen-2-ylsulfonylamino)-4-phenylthiophene-3-carboxylate
CID 19203355
ethyl 4-(2,4-dimethylphenyl)-2-[(3-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
CID 19228915
ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220319
ethyl 4-(2,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210839
ethyl 4-(2,4-dimethylphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210864
ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 35569953
ethyl 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218177
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19217938
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(4-ethylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19212856
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19218525
ethyl 4-(2,4-dimethylphenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 19220251
ethyl 4-(2,4-dimethylphenyl)-2-[(4-propan-2-ylbenzoyl)amino]thiophene-3-carboxylate
CID 2071972

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dimethylphenyl)-2-(naphthalen-2-ylsulfonylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(2,4-dimethylphenyl)-2-(naphthalen-2-ylsulfonylamino)thiophene-3-carboxylate (CID 19228872) is ethyl 4-(2,4-dimethylphenyl)-2-(naphthalen-2-ylsulfonylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-dimethylphenyl)-2-(naphthalen-2-ylsulfonylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(2,4-dimethylphenyl)-2-(naphthalen-2-ylsulfonylamino)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of ethyl 4-(2,4-dimethylphenyl)-2-(naphthalen-2-ylsulfonylamino)thiophene-3-carboxylate?
The InChIKey is PJHDKZFXEYCEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S2/c1-4-30-25(27)23-22(21-12-9-16(2)13-17(21)3)15-31-24(23)26-32(28,29)20-11-10-18-7-5-6-8-19(18)14-20/h5-15,26H,4H2,1-3H3.
What are the key properties of ethyl 4-(2,4-dimethylphenyl)-2-(naphthalen-2-ylsulfonylamino)thiophene-3-carboxylate?
ethyl 4-(2,4-dimethylphenyl)-2-(naphthalen-2-ylsulfonylamino)thiophene-3-carboxylate has a molecular weight of 465.60 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dimethylphenyl)-2-(naphthalen-2-ylsulfonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19228872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).