ethyl 2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

C23H25N3O5S — CID 55329061

IUPACethyl 2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCCCn1nc(C(=O)Nc2scc(-c3ccc(OC)cc3)c2C(=O)OCC)ccc1=O
InChIInChI=1S/C23H25N3O5S/c1-4-6-13-26-19(27)12-11-18(25-26)21(28)24-22-20(23(29)31-5-2)17(14-32-22)15-7-9-16(30-3)10-8-15/h7-12,14H,4-6,13H2,1-3H3,(H,24,28)
InChIKeyNDABIVSMLNRFCT-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.21
Rot. Bonds9

About ethyl 2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate

ethyl 2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (PubChem CID 55329061) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is ethyl 2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
PubChem CID55329061
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Nameethyl 2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
SMILESCCCCn1nc(C(=O)Nc2scc(-c3ccc(OC)cc3)c2C(=O)OCC)ccc1=O
InChIInChI=1S/C23H25N3O5S/c1-4-6-13-26-19(27)12-11-18(25-26)21(28)24-22-20(23(29)31-5-2)17(14-32-22)15-7-9-16(30-3)10-8-15/h7-12,14H,4-6,13H2,1-3H3,(H,24,28)
InChIKeyNDABIVSMLNRFCT-UHFFFAOYSA-N
XLogP4.21
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 55542457
ethyl 2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-5-ethylthiophene-3-carboxylate
CID 51152378
ethyl 2-[[2-(2-aminoethylsulfanyl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 84561309
ethyl 2-[(3,4-dichlorophenyl)carbamoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19187588
ethyl 2-[(4,6-dimethylpyridine-2-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 19224453
ethyl 2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 994819
[2-[[3-ethoxycarbonyl-4-(4-methoxyphenyl)thiophen-2-yl]amino]-2-oxoethyl]-diethylazanium
CID 2108169
ethyl 4-(4-methoxyphenyl)-2-[(2-phenylacetyl)amino]thiophene-3-carboxylate
CID 1354018
ethyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 19241025
ethyl 4-(4-ethylphenyl)-2-(pyridine-2-carbonylamino)thiophene-3-carboxylate
CID 19224306
ethyl 4-(4-chlorophenyl)-2-[[4-[[4-(4-chlorophenyl)-3-ethoxycarbonylthiophen-2-yl]carbamoyl]benzoyl]amino]thiophene-3-carboxylate
CID 3550805
ethyl 2-[(4-methoxybenzoyl)amino]-4-(3-methylphenyl)thiophene-3-carboxylate
CID 995603

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate (CID 55329061) is ethyl 2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is CCCCn1nc(C(=O)Nc2scc(-c3ccc(OC)cc3)c2C(=O)OCC)ccc1=O.
What is the InChIKey of ethyl 2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
The InChIKey is NDABIVSMLNRFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-4-6-13-26-19(27)12-11-18(25-26)21(28)24-22-20(23(29)31-5-2)17(14-32-22)15-7-9-16(30-3)10-8-15/h7-12,14H,4-6,13H2,1-3H3,(H,24,28).
What are the key properties of ethyl 2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate?
ethyl 2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 55329061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).