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

C20H19N5O6S — CID 154637852

IUPACethyl 2-[(6-methoxypyridazin-3-yl)carbamoylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2ccc(OC)nn2)sc(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C20H19N5O6S/c1-4-31-19(26)16-11(2)17(12-5-7-13(8-6-12)25(28)29)32-18(16)22-20(27)21-14-9-10-15(30-3)24-23-14/h5-10H,4H2,1-3H3,(H2,21,22,23,27)
InChIKeyYVBBOUBMAIQYGD-UHFFFAOYSA-N
MW457.47 g/mol
LogP4.25
Rot. Bonds7

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

ethyl 2-[(6-methoxypyridazin-3-yl)carbamoylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate (PubChem CID 154637852) has the molecular formula C20H19N5O6S and a molecular weight of 457.47 g/mol. Its IUPAC name is ethyl 2-[(6-methoxypyridazin-3-yl)carbamoylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(6-methoxypyridazin-3-yl)carbamoylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
PubChem CID154637852
Molecular FormulaC20H19N5O6S
Molecular Weight457.47 g/mol
Exact Mass457.11
IUPAC Nameethyl 2-[(6-methoxypyridazin-3-yl)carbamoylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Nc2ccc(OC)nn2)sc(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C20H19N5O6S/c1-4-31-19(26)16-11(2)17(12-5-7-13(8-6-12)25(28)29)32-18(16)22-20(27)21-14-9-10-15(30-3)24-23-14/h5-10H,4H2,1-3H3,(H2,21,22,23,27)
InChIKeyYVBBOUBMAIQYGD-UHFFFAOYSA-N
XLogP4.25
TPSA145.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.25
H-Bond Donors ≤ 52
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 4-methyl-5-(4-nitrophenyl)-2-[(6-pyrazol-1-ylpyridazin-3-yl)carbamoylamino]thiophene-3-carboxylate
CID 155675713
2-[(2,6-difluorophenyl)methylamino]-4-ethyl-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide
CID 170376471
2-[(2,6-difluorophenyl)methylamino]-4-[(dimethylamino)methyl]-N-(6-methoxypyridazin-3-yl)-5-(4-nitrophenyl)thiophene-3-carboxamide
CID 170371084
ethyl 5-carbamoyl-2-[(2,4-dinitrobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 3587276
ethyl 5-(3,4-dimethoxyphenyl)-2-[[6-methoxy-1-(2-methylpropyl)-4-oxo-1,5-naphthyridine-3-carbonyl]amino]-4-methylthiophene-3-carboxylate;hydrate
CID 110169218
ethyl 5-carbamoyl-4-methyl-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 3484458
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 4,5-dimethyl-2-[(4-nitrophenyl)sulfonylamino]thiophene-3-carboxylate
CID 2053737
ethyl 5-[(4-ethoxycarbonylphenyl)carbamoyl]-4-methyl-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 2860504
ethyl 4-methyl-5-(methylcarbamoyl)-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 18102561
ethyl 4-ethyl-5-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 3277702
ethyl 5-(dimethylcarbamoyl)-4-methyl-2-[(2-nitrophenyl)carbamoylamino]thiophene-3-carboxylate
CID 46506432

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-methoxypyridazin-3-yl)carbamoylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(6-methoxypyridazin-3-yl)carbamoylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate (CID 154637852) is ethyl 2-[(6-methoxypyridazin-3-yl)carbamoylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(6-methoxypyridazin-3-yl)carbamoylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(6-methoxypyridazin-3-yl)carbamoylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Nc2ccc(OC)nn2)sc(-c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of ethyl 2-[(6-methoxypyridazin-3-yl)carbamoylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate?
The InChIKey is YVBBOUBMAIQYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O6S/c1-4-31-19(26)16-11(2)17(12-5-7-13(8-6-12)25(28)29)32-18(16)22-20(27)21-14-9-10-15(30-3)24-23-14/h5-10H,4H2,1-3H3,(H2,21,22,23,27).
What are the key properties of ethyl 2-[(6-methoxypyridazin-3-yl)carbamoylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate?
ethyl 2-[(6-methoxypyridazin-3-yl)carbamoylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate has a molecular weight of 457.47 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-methoxypyridazin-3-yl)carbamoylamino]-4-methyl-5-(4-nitrophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 154637852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).