ethyl 4-phenyl-2-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]thiophene-3-carboxylate

C25H24N2O5S — CID 75769548

IUPACethyl 4-phenyl-2-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C1(C)Oc2ccc(C)cc2N(C)C1=O
InChIInChI=1S/C25H24N2O5S/c1-5-31-22(28)20-17(16-9-7-6-8-10-16)14-33-21(20)26-23(29)25(3)24(30)27(4)18-13-15(2)11-12-19(18)32-25/h6-14H,5H2,1-4H3,(H,26,29)
InChIKeyNYVNJHMAAWYIMP-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.65
Rot. Bonds5

About ethyl 4-phenyl-2-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]thiophene-3-carboxylate

ethyl 4-phenyl-2-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 75769548) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is ethyl 4-phenyl-2-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-2-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]thiophene-3-carboxylate
PubChem CID75769548
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Nameethyl 4-phenyl-2-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C1(C)Oc2ccc(C)cc2N(C)C1=O
InChIInChI=1S/C25H24N2O5S/c1-5-31-22(28)20-17(16-9-7-6-8-10-16)14-33-21(20)26-23(29)25(3)24(30)27(4)18-13-15(2)11-12-19(18)32-25/h6-14H,5H2,1-4H3,(H,26,29)
InChIKeyNYVNJHMAAWYIMP-UHFFFAOYSA-N
XLogP4.65
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-phenyl-2-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 16650765
ethyl 2-[[2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2109734
ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 17034906
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-[[2-[1-adamantyl(methyl)amino]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22194358
ethyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2430182
ethyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 17265640
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 804923
ethyl 2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 1157252
ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8709597
ethyl 2-(adamantane-1-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4564812
ethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 23848884

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-2-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-phenyl-2-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]thiophene-3-carboxylate (CID 75769548) is ethyl 4-phenyl-2-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-2-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-phenyl-2-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C1(C)Oc2ccc(C)cc2N(C)C1=O.
What is the InChIKey of ethyl 4-phenyl-2-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is NYVNJHMAAWYIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-5-31-22(28)20-17(16-9-7-6-8-10-16)14-33-21(20)26-23(29)25(3)24(30)27(4)18-13-15(2)11-12-19(18)32-25/h6-14H,5H2,1-4H3,(H,26,29).
What are the key properties of ethyl 4-phenyl-2-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]thiophene-3-carboxylate?
ethyl 4-phenyl-2-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 464.54 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-2-[(2,4,6-trimethyl-3-oxo-1,4-benzoxazine-2-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 75769548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).