diethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate

C16H16N2O8S — CID 2294796

IUPACdiethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])o2)c(C(=O)OCC)c1C
InChIInChI=1S/C16H16N2O8S/c1-4-24-15(20)11-8(3)12(16(21)25-5-2)27-14(11)17-13(19)9-6-7-10(26-9)18(22)23/h6-7H,4-5H2,1-3H3,(H,17,19)
InChIKeyVDCLHJYXXIBLKD-UHFFFAOYSA-N
MW396.38 g/mol
LogP3.16
Rot. Bonds7

About diethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 2294796) has the molecular formula C16H16N2O8S and a molecular weight of 396.38 g/mol. Its IUPAC name is diethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate
PubChem CID2294796
Molecular FormulaC16H16N2O8S
Molecular Weight396.38 g/mol
Exact Mass396.06
IUPAC Namediethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])o2)c(C(=O)OCC)c1C
InChIInChI=1S/C16H16N2O8S/c1-4-24-15(20)11-8(3)12(16(21)25-5-2)27-14(11)17-13(19)9-6-7-10(26-9)18(22)23/h6-7H,4-5H2,1-3H3,(H,17,19)
InChIKeyVDCLHJYXXIBLKD-UHFFFAOYSA-N
XLogP3.16
TPSA137.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]-4-thiocyanatothiophene-2-carboxylate
CID 43951013
[2-[[3-ethoxycarbonyl-4-methyl-5-(methylcarbamoyl)thiophen-2-yl]amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2637592
4-O-ethyl 2-O-methyl 5-[(5-bromofuran-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1280314
diethyl 3-methyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19459130
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
ethyl 2-[(5-nitrofuran-2-carbonyl)amino]-6-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7095654
diethyl 5-[[5-(3-chloro-2-methylphenyl)furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 1016770
ethyl 4,5-dimethyl-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 896051
diethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19452868
ethyl 5-acetyl-2-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19459477
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
4-O-ethyl 2-O-methyl 3-methyl-5-[(3-nitrobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23822165

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate (CID 2294796) is diethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])o2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is VDCLHJYXXIBLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O8S/c1-4-24-15(20)11-8(3)12(16(21)25-5-2)27-14(11)17-13(19)9-6-7-10(26-9)18(22)23/h6-7H,4-5H2,1-3H3,(H,17,19).
What are the key properties of diethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 396.38 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 2294796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).