ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate

C26H23NO3S — CID 19220319

IUPACethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)c1cccc2ccccc12
InChIInChI=1S/C26H23NO3S/c1-4-30-26(29)23-22(19-13-12-16(2)14-17(19)3)15-31-25(23)27-24(28)21-11-7-9-18-8-5-6-10-20(18)21/h5-15H,4H2,1-3H3,(H,27,28)
InChIKeyILKRNZNMKWVAJS-UHFFFAOYSA-N
MW429.54 g/mol
LogP6.61
Rot. Bonds5

About ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate

ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate (PubChem CID 19220319) has the molecular formula C26H23NO3S and a molecular weight of 429.54 g/mol. Its IUPAC name is ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
PubChem CID19220319
Molecular FormulaC26H23NO3S
Molecular Weight429.54 g/mol
Exact Mass429.14
IUPAC Nameethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)c1cccc2ccccc12
InChIInChI=1S/C26H23NO3S/c1-4-30-26(29)23-22(19-13-12-16(2)14-17(19)3)15-31-25(23)27-24(28)21-11-7-9-18-8-5-6-10-20(18)21/h5-15H,4H2,1-3H3,(H,27,28)
InChIKeyILKRNZNMKWVAJS-UHFFFAOYSA-N
XLogP6.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2,4-dimethylphenyl)-2-[(2-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210864
ethyl 4-(2,4-dimethylphenyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 19219299
ethyl 4-(2,4-dimethylphenyl)-2-[(4-methoxybenzoyl)amino]thiophene-3-carboxylate
CID 19210839
ethyl 4-(2,4-dimethylphenyl)-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 35569953
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
ethyl 2-[(4-chloro-2-nitrobenzoyl)amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19226696
ethyl 2-[[2-(2,3-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218177
ethyl 4-(2,4-dimethylphenyl)-2-(naphthalen-2-ylsulfonylamino)thiophene-3-carboxylate
CID 19228872
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(2-methoxyphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19217938
ethyl 4-(2,4-dimethylphenyl)-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 19218525
ethyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-(2,4-dimethylphenyl)thiophene-3-carboxylate
CID 19218314

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate (CID 19220319) is ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)cc2C)csc1NC(=O)c1cccc2ccccc12.
What is the InChIKey of ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate?
The InChIKey is ILKRNZNMKWVAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3S/c1-4-30-26(29)23-22(19-13-12-16(2)14-17(19)3)15-31-25(23)27-24(28)21-11-7-9-18-8-5-6-10-20(18)21/h5-15H,4H2,1-3H3,(H,27,28).
What are the key properties of ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate?
ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate has a molecular weight of 429.54 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19220319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).