5-N-[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-N,2-N-diethylthiophene-2,5-dicarboxamide

C25H29N5O3S — CID 88863979

IUPAC5-N-[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-N,2-N-diethylthiophene-2,5-dicarboxamide
SMILESCCN(CC)C(=O)c1ccc(C(=O)N/N=C(\C)c2nn(C)c(-c3ccc4c(c3)CCC4)c2O)s1
InChIInChI=1S/C25H29N5O3S/c1-5-30(6-2)25(33)20-13-12-19(34-20)24(32)27-26-15(3)21-23(31)22(29(4)28-21)18-11-10-16-8-7-9-17(16)14-18/h10-14,31H,5-9H2,1-4H3,(H,27,32)/b26-15+
InChIKeyDAMUCQUFLWJDGF-CVKSISIWSA-N
MW479.61 g/mol
LogP3.98
Rot. Bonds7

About 5-N-[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-N,2-N-diethylthiophene-2,5-dicarboxamide

5-N-[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-N,2-N-diethylthiophene-2,5-dicarboxamide (PubChem CID 88863979) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is 5-N-[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-N,2-N-diethylthiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-N,2-N-diethylthiophene-2,5-dicarboxamide
PubChem CID88863979
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name5-N-[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-N,2-N-diethylthiophene-2,5-dicarboxamide
SMILESCCN(CC)C(=O)c1ccc(C(=O)N/N=C(\C)c2nn(C)c(-c3ccc4c(c3)CCC4)c2O)s1
InChIInChI=1S/C25H29N5O3S/c1-5-30(6-2)25(33)20-13-12-19(34-20)24(32)27-26-15(3)21-23(31)22(29(4)28-21)18-11-10-16-8-7-9-17(16)14-18/h10-14,31H,5-9H2,1-4H3,(H,27,32)/b26-15+
InChIKeyDAMUCQUFLWJDGF-CVKSISIWSA-N
XLogP3.98
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-N-[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-N,2-N-diethylthiophene-2,5-dicarboxamide?
The IUPAC name of 5-N-[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-N,2-N-diethylthiophene-2,5-dicarboxamide (CID 88863979) is 5-N-[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-N,2-N-diethylthiophene-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-N,2-N-diethylthiophene-2,5-dicarboxamide?
The canonical SMILES for 5-N-[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-N,2-N-diethylthiophene-2,5-dicarboxamide is CCN(CC)C(=O)c1ccc(C(=O)N/N=C(\C)c2nn(C)c(-c3ccc4c(c3)CCC4)c2O)s1.
What is the InChIKey of 5-N-[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-N,2-N-diethylthiophene-2,5-dicarboxamide?
The InChIKey is DAMUCQUFLWJDGF-CVKSISIWSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-5-30(6-2)25(33)20-13-12-19(34-20)24(32)27-26-15(3)21-23(31)22(29(4)28-21)18-11-10-16-8-7-9-17(16)14-18/h10-14,31H,5-9H2,1-4H3,(H,27,32)/b26-15+.
What are the key properties of 5-N-[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-N,2-N-diethylthiophene-2,5-dicarboxamide?
5-N-[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-N,2-N-diethylthiophene-2,5-dicarboxamide has a molecular weight of 479.61 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]-2-N,2-N-diethylthiophene-2,5-dicarboxamide is sourced from PubChem (CID 88863979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).