ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate

C24H23NO6S — CID 2407745

IUPACethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2O)sc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C24H23NO6S/c1-4-30-24(29)21-20(16-11-9-14(2)10-12-16)15(3)32-22(21)25-19(27)13-31-23(28)17-7-5-6-8-18(17)26/h5-12,26H,4,13H2,1-3H3,(H,25,27)
InChIKeyDJRHLFYBNKXHTF-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.71
Rot. Bonds7

About ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate

ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 2407745) has the molecular formula C24H23NO6S and a molecular weight of 453.52 g/mol. Its IUPAC name is ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID2407745
Molecular FormulaC24H23NO6S
Molecular Weight453.52 g/mol
Exact Mass453.12
IUPAC Nameethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2O)sc(C)c1-c1ccc(C)cc1
InChIInChI=1S/C24H23NO6S/c1-4-30-24(29)21-20(16-11-9-14(2)10-12-16)15(3)32-22(21)25-19(27)13-31-23(28)17-7-5-6-8-18(17)26/h5-12,26H,4,13H2,1-3H3,(H,25,27)
InChIKeyDJRHLFYBNKXHTF-UHFFFAOYSA-N
XLogP4.71
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate (CID 2407745) is ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2ccccc2O)sc(C)c1-c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is DJRHLFYBNKXHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6S/c1-4-30-24(29)21-20(16-11-9-14(2)10-12-16)15(3)32-22(21)25-19(27)13-31-23(28)17-7-5-6-8-18(17)26/h5-12,26H,4,13H2,1-3H3,(H,25,27).
What are the key properties of ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate?
ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-hydroxybenzoyl)oxyacetyl]amino]-5-methyl-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 2407745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).