diethyl 3-methyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate

C20H20N4O8S — CID 19459130

IUPACdiethyl 3-methyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H20N4O8S/c1-4-30-19(26)15-11(3)16(20(27)31-5-2)33-18(15)22-17(25)14-7-6-13(32-14)10-23-9-12(8-21-23)24(28)29/h6-9H,4-5,10H2,1-3H3,(H,22,25)
InChIKeyRGSVVHQCHIQCQU-UHFFFAOYSA-N
MW476.47 g/mol
LogP3.41
Rot. Bonds9

About diethyl 3-methyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 19459130) has the molecular formula C20H20N4O8S and a molecular weight of 476.47 g/mol. Its IUPAC name is diethyl 3-methyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
PubChem CID19459130
Molecular FormulaC20H20N4O8S
Molecular Weight476.47 g/mol
Exact Mass476.10
IUPAC Namediethyl 3-methyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c(C(=O)OCC)c1C
InChIInChI=1S/C20H20N4O8S/c1-4-30-19(26)15-11(3)16(20(27)31-5-2)33-18(15)22-17(25)14-7-6-13(32-14)10-23-9-12(8-21-23)24(28)29/h6-9H,4-5,10H2,1-3H3,(H,22,25)
InChIKeyRGSVVHQCHIQCQU-UHFFFAOYSA-N
XLogP3.41
TPSA155.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

diethyl 3-methyl-5-[(5-nitrofuran-2-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 2294796
dipropan-2-yl 3-methyl-5-[[4-[(4-nitropyrazol-1-yl)methyl]benzoyl]amino]thiophene-2,4-dicarboxylate
CID 4062963
N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 5080991
N-[1-(ethoxymethyl)pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460961
N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459182
ethyl 5-acetyl-2-[[5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19459477
N-[4-(difluoromethoxy)-3-ethoxyphenyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460913
diethyl 3-methyl-5-[[5-[(4-propylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19452868
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459210
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460858
4-O-ethyl 2-O-methyl 5-[(5-bromofuran-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1280314
diethyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995667

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate (CID 19459130) is diethyl 3-methyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(Cn3cc([N+](=O)[O-])cn3)o2)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 3-methyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is RGSVVHQCHIQCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O8S/c1-4-30-19(26)15-11(3)16(20(27)31-5-2)33-18(15)22-17(25)14-7-6-13(32-14)10-23-9-12(8-21-23)24(28)29/h6-9H,4-5,10H2,1-3H3,(H,22,25).
What are the key properties of diethyl 3-methyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 476.47 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19459130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).