2-N,2-N-diethyl-5-N-[1-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2,5-dicarboxamide

C23H27N5O3S — CID 136611360

IUPAC2-N,2-N-diethyl-5-N-[1-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2,5-dicarboxamide
SMILESCCN(CC)C(=O)c1ccc(C(=O)NN=C(C)c2c(C)[nH]n(-c3ccc(C)cc3)c2=O)s1
InChIInChI=1S/C23H27N5O3S/c1-6-27(7-2)22(30)19-13-12-18(32-19)21(29)25-24-15(4)20-16(5)26-28(23(20)31)17-10-8-14(3)9-11-17/h8-13,26H,6-7H2,1-5H3,(H,25,29)
InChIKeyHRUINYQOMHYTSI-UHFFFAOYSA-N
MW453.57 g/mol
LogP3.48
Rot. Bonds7

About 2-N,2-N-diethyl-5-N-[1-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2,5-dicarboxamide

2-N,2-N-diethyl-5-N-[1-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2,5-dicarboxamide (PubChem CID 136611360) has the molecular formula C23H27N5O3S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-N,2-N-diethyl-5-N-[1-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N,2-N-diethyl-5-N-[1-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2,5-dicarboxamide
PubChem CID136611360
Molecular FormulaC23H27N5O3S
Molecular Weight453.57 g/mol
Exact Mass453.18
IUPAC Name2-N,2-N-diethyl-5-N-[1-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2,5-dicarboxamide
SMILESCCN(CC)C(=O)c1ccc(C(=O)NN=C(C)c2c(C)[nH]n(-c3ccc(C)cc3)c2=O)s1
InChIInChI=1S/C23H27N5O3S/c1-6-27(7-2)22(30)19-13-12-18(32-19)21(29)25-24-15(4)20-16(5)26-28(23(20)31)17-10-8-14(3)9-11-17/h8-13,26H,6-7H2,1-5H3,(H,25,29)
InChIKeyHRUINYQOMHYTSI-UHFFFAOYSA-N
XLogP3.48
TPSA99.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-diethyl-5-N-[1-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2,5-dicarboxamide?
The IUPAC name of 2-N,2-N-diethyl-5-N-[1-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2,5-dicarboxamide (CID 136611360) is 2-N,2-N-diethyl-5-N-[1-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N,2-N-diethyl-5-N-[1-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N,2-N-diethyl-5-N-[1-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2,5-dicarboxamide is CCN(CC)C(=O)c1ccc(C(=O)NN=C(C)c2c(C)[nH]n(-c3ccc(C)cc3)c2=O)s1.
What is the InChIKey of 2-N,2-N-diethyl-5-N-[1-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2,5-dicarboxamide?
The InChIKey is HRUINYQOMHYTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S/c1-6-27(7-2)22(30)19-13-12-18(32-19)21(29)25-24-15(4)20-16(5)26-28(23(20)31)17-10-8-14(3)9-11-17/h8-13,26H,6-7H2,1-5H3,(H,25,29).
What are the key properties of 2-N,2-N-diethyl-5-N-[1-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2,5-dicarboxamide?
2-N,2-N-diethyl-5-N-[1-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2,5-dicarboxamide has a molecular weight of 453.57 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-diethyl-5-N-[1-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 136611360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).