ethyl 4,5-dimethyl-2-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate

C15H18N4O5S — CID 19522163

IUPACethyl 4,5-dimethyl-2-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])c(C)n2)sc(C)c1C
InChIInChI=1S/C15H18N4O5S/c1-5-24-15(21)13-8(2)10(4)25-14(13)16-12(20)7-18-6-11(19(22)23)9(3)17-18/h6H,5,7H2,1-4H3,(H,16,20)
InChIKeyRSLDGINLZYZMCN-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.59
Rot. Bonds6

About ethyl 4,5-dimethyl-2-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate

ethyl 4,5-dimethyl-2-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 19522163) has the molecular formula C15H18N4O5S and a molecular weight of 366.40 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID19522163
Molecular FormulaC15H18N4O5S
Molecular Weight366.40 g/mol
Exact Mass366.10
IUPAC Nameethyl 4,5-dimethyl-2-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])c(C)n2)sc(C)c1C
InChIInChI=1S/C15H18N4O5S/c1-5-24-15(21)13-8(2)10(4)25-14(13)16-12(20)7-18-6-11(19(22)23)9(3)17-18/h6H,5,7H2,1-4H3,(H,16,20)
InChIKeyRSLDGINLZYZMCN-UHFFFAOYSA-N
XLogP2.59
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-O-ethyl 4-O-propyl 5-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19516216
propyl 5-carbamoyl-2-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19516215
ethyl 2-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19517144
2-O-methyl 4-O-propyl 3-methyl-5-[3-(3-methyl-4-nitropyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19539789
ethyl 5-acetyl-4-methyl-2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 2235627
ethyl 2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 19480685
diethyl 3-methyl-5-[[2-(4-nitroimidazol-1-yl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 3103707
ethyl 4,5-dimethyl-2-[4-(2-nitrophenoxy)butanoylamino]thiophene-3-carboxylate
CID 84560980
ethyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1256694
ethyl 4,5-dimethyl-2-[[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 51208454
ethyl (E)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
CID 19522301
methyl 2-[[2-(3-aminopyrazol-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 62113370

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate (CID 19522163) is ethyl 4,5-dimethyl-2-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])c(C)n2)sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is RSLDGINLZYZMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5S/c1-5-24-15(21)13-8(2)10(4)25-14(13)16-12(20)7-18-6-11(19(22)23)9(3)17-18/h6H,5,7H2,1-4H3,(H,16,20).
What are the key properties of ethyl 4,5-dimethyl-2-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 366.40 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19522163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).