ethyl 4-methyl-5-(4-nitrophenyl)-2-[(6-pyrazol-1-ylpyridazin-3-yl)carbamoylamino]thiophene-3-carboxylate

C22H19N7O5S — CID 155675713

IUPACethyl 4-methyl-5-(4-nitrophenyl)-2-[(6-pyrazol-1-ylpyridazin-3-yl)carbamoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2ccc(-n3cccn3)nn2)sc(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C22H19N7O5S/c1-3-34-21(30)18-13(2)19(14-5-7-15(8-6-14)29(32)33)35-20(18)25-22(31)24-16-9-10-17(27-26-16)28-12-4-11-23-28/h4-12H,3H2,1-2H3,(H2,24,25,26,31)
InChIKeyBCHIMGSWWZUYSU-UHFFFAOYSA-N
MW493.51 g/mol
LogP4.43
Rot. Bonds7

About ethyl 4-methyl-5-(4-nitrophenyl)-2-[(6-pyrazol-1-ylpyridazin-3-yl)carbamoylamino]thiophene-3-carboxylate

ethyl 4-methyl-5-(4-nitrophenyl)-2-[(6-pyrazol-1-ylpyridazin-3-yl)carbamoylamino]thiophene-3-carboxylate (PubChem CID 155675713) has the molecular formula C22H19N7O5S and a molecular weight of 493.51 g/mol. Its IUPAC name is ethyl 4-methyl-5-(4-nitrophenyl)-2-[(6-pyrazol-1-ylpyridazin-3-yl)carbamoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5-(4-nitrophenyl)-2-[(6-pyrazol-1-ylpyridazin-3-yl)carbamoylamino]thiophene-3-carboxylate
PubChem CID155675713
Molecular FormulaC22H19N7O5S
Molecular Weight493.51 g/mol
Exact Mass493.12
IUPAC Nameethyl 4-methyl-5-(4-nitrophenyl)-2-[(6-pyrazol-1-ylpyridazin-3-yl)carbamoylamino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2ccc(-n3cccn3)nn2)sc(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C22H19N7O5S/c1-3-34-21(30)18-13(2)19(14-5-7-15(8-6-14)29(32)33)35-20(18)25-22(31)24-16-9-10-17(27-26-16)28-12-4-11-23-28/h4-12H,3H2,1-2H3,(H2,24,25,26,31)
InChIKeyBCHIMGSWWZUYSU-UHFFFAOYSA-N
XLogP4.43
TPSA154.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 2-[(6-methoxypyridazin-3-yl)carbamoylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
CID 154637852
ethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 3587276
ethyl 2-[[(2S)-2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 25317664
ethyl 2-[[2-(benzylamino)acetyl]amino]-4-methyl-5-phenylthiophene-3-carboxylate
CID 44817663
ethyl 4-methyl-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8896365
ethyl 4,5-dimethyl-2-[4-(2-nitrophenoxy)butanoylamino]thiophene-3-carboxylate
CID 84560980
ethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 3484458
ethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 84563543
ethyl 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
CID 2053737
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-nitrophenyl)carbamoylamino]thiophene-3-carboxylate
CID 46506432
ethyl 8-(4-nitrophenyl)imidazo[1,2-a]pyridine-7-carboxylate
CID 76849694
ethyl 5-methyl-4-(4-nitrophenyl)-2-(3-phenylprop-2-enoylamino)thiophene-3-carboxylate
CID 5179461

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5-(4-nitrophenyl)-2-[(6-pyrazol-1-ylpyridazin-3-yl)carbamoylamino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-methyl-5-(4-nitrophenyl)-2-[(6-pyrazol-1-ylpyridazin-3-yl)carbamoylamino]thiophene-3-carboxylate (CID 155675713) is ethyl 4-methyl-5-(4-nitrophenyl)-2-[(6-pyrazol-1-ylpyridazin-3-yl)carbamoylamino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5-(4-nitrophenyl)-2-[(6-pyrazol-1-ylpyridazin-3-yl)carbamoylamino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-5-(4-nitrophenyl)-2-[(6-pyrazol-1-ylpyridazin-3-yl)carbamoylamino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Nc2ccc(-n3cccn3)nn2)sc(-c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of ethyl 4-methyl-5-(4-nitrophenyl)-2-[(6-pyrazol-1-ylpyridazin-3-yl)carbamoylamino]thiophene-3-carboxylate?
The InChIKey is BCHIMGSWWZUYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O5S/c1-3-34-21(30)18-13(2)19(14-5-7-15(8-6-14)29(32)33)35-20(18)25-22(31)24-16-9-10-17(27-26-16)28-12-4-11-23-28/h4-12H,3H2,1-2H3,(H2,24,25,26,31).
What are the key properties of ethyl 4-methyl-5-(4-nitrophenyl)-2-[(6-pyrazol-1-ylpyridazin-3-yl)carbamoylamino]thiophene-3-carboxylate?
ethyl 4-methyl-5-(4-nitrophenyl)-2-[(6-pyrazol-1-ylpyridazin-3-yl)carbamoylamino]thiophene-3-carboxylate has a molecular weight of 493.51 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5-(4-nitrophenyl)-2-[(6-pyrazol-1-ylpyridazin-3-yl)carbamoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 155675713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).