ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate

C26H23NO4S — CID 16650765

IUPACethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc(C)cc2)oc1C
InChIInChI=1S/C26H23NO4S/c1-4-30-26(29)23-21(18-8-6-5-7-9-18)15-32-25(23)27-24(28)20-14-22(31-17(20)3)19-12-10-16(2)11-13-19/h5-15H,4H2,1-3H3,(H,27,28)
InChIKeyPMANMXNNBGNRBZ-UHFFFAOYSA-N
MW445.54 g/mol
LogP6.72
Rot. Bonds6

About ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 16650765) has the molecular formula C26H23NO4S and a molecular weight of 445.54 g/mol. Its IUPAC name is ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID16650765
Molecular FormulaC26H23NO4S
Molecular Weight445.54 g/mol
Exact Mass445.13
IUPAC Nameethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc(C)cc2)oc1C
InChIInChI=1S/C26H23NO4S/c1-4-30-26(29)23-21(18-8-6-5-7-9-18)15-32-25(23)27-24(28)20-14-22(31-17(20)3)19-12-10-16(2)11-13-19/h5-15H,4H2,1-3H3,(H,27,28)
InChIKeyPMANMXNNBGNRBZ-UHFFFAOYSA-N
XLogP6.72
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[5-(3,5-dichlorophenyl)-2-methylfuran-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 18808871
ethyl 2-[(2-methylfuran-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4172263
ethyl 2-[[5-(4-bromophenyl)-1,2-oxazole-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 15988898
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 2-(furan-2-carbonylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 1181756
ethyl 2-[(2,6-difluorobenzoyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 2383903
ethyl 2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 84560665
ethyl 2-[(3-oxobenzo[f]chromene-2-carbonyl)amino]-4-phenylthiophene-3-carboxylate
CID 19132762
ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19224453
ethyl 2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 994819
[(1S)-2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxo-1-phenylethyl]-methylazanium
CID 2098847
ethyl 2-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]-4-phenylthiophene-3-carboxylate
CID 3476447

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate (CID 16650765) is ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1cc(-c2ccc(C)cc2)oc1C.
What is the InChIKey of ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is PMANMXNNBGNRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4S/c1-4-30-26(29)23-21(18-8-6-5-7-9-18)15-32-25(23)27-24(28)20-14-22(31-17(20)3)19-12-10-16(2)11-13-19/h5-15H,4H2,1-3H3,(H,27,28).
What are the key properties of ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-methyl-5-(4-methylphenyl)furan-3-carbonyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 16650765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).