N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide

C23H27N3O3S — CID 55380671

IUPACN'-[2-(2,3-dimethylphenoxy)propanoyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide
SMILESCc1cccc(OC(C)C(=O)NNC(=O)c2cc(C)n(Cc3cccs3)c2C)c1C
InChIInChI=1S/C23H27N3O3S/c1-14-8-6-10-21(16(14)3)29-18(5)22(27)24-25-23(28)20-12-15(2)26(17(20)4)13-19-9-7-11-30-19/h6-12,18H,13H2,1-5H3,(H,24,27)(H,25,28)
InChIKeyGESRZMHYTHFBQX-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.06
Rot. Bonds6

About N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide

N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide (PubChem CID 55380671) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2,3-dimethylphenoxy)propanoyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide
PubChem CID55380671
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN'-[2-(2,3-dimethylphenoxy)propanoyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide
SMILESCc1cccc(OC(C)C(=O)NNC(=O)c2cc(C)n(Cc3cccs3)c2C)c1C
InChIInChI=1S/C23H27N3O3S/c1-14-8-6-10-21(16(14)3)29-18(5)22(27)24-25-23(28)20-12-15(2)26(17(20)4)13-19-9-7-11-30-19/h6-12,18H,13H2,1-5H3,(H,24,27)(H,25,28)
InChIKeyGESRZMHYTHFBQX-UHFFFAOYSA-N
XLogP4.06
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dimethylphenoxy)-N'-(3-thiophen-2-ylpropanoyl)propanehydrazide
CID 24547272
N'-benzoyl-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide
CID 78806087
N-(3-hydroxybutyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 111428991
N-(3,4-dimethoxyphenyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 17446637
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8960142
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2-hydroxy-5-methylbenzohydrazide
CID 60589345
2,5-dichloro-N'-[2-(2,3-dimethylphenoxy)propanoyl]benzohydrazide
CID 42996241
N'-[(2S)-2-(2,3-dimethylphenoxy)propanoyl]-2,5-dimethoxybenzohydrazide
CID 8640532
N-(1-adamantyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 55381187
N-[2-(ethoxymethyl)phenyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 86822596
5-bromo-N'-[2-(2,3-dimethylphenoxy)propanoyl]-2-fluorobenzohydrazide
CID 43011953
N'-[2-(2,3-dimethylphenoxy)propanoyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbohydrazide
CID 46586439

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide?
The IUPAC name of N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide (CID 55380671) is N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide.
What is the SMILES notation for N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide?
The canonical SMILES for N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide is Cc1cccc(OC(C)C(=O)NNC(=O)c2cc(C)n(Cc3cccs3)c2C)c1C.
What is the InChIKey of N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide?
The InChIKey is GESRZMHYTHFBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-14-8-6-10-21(16(14)3)29-18(5)22(27)24-25-23(28)20-12-15(2)26(17(20)4)13-19-9-7-11-30-19/h6-12,18H,13H2,1-5H3,(H,24,27)(H,25,28).
What are the key properties of N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide?
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide has a molecular weight of 425.55 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbohydrazide is sourced from PubChem (CID 55380671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).