N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-(methylsulfanylmethyl)-1-benzofuran-2-carbohydrazide

C22H24N2O4S — CID 24634646

IUPACN'-[2-(2,3-dimethylphenoxy)propanoyl]-3-(methylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
SMILESCSCc1c(C(=O)NNC(=O)C(C)Oc2cccc(C)c2C)oc2ccccc12
InChIInChI=1S/C22H24N2O4S/c1-13-8-7-11-18(14(13)2)27-15(3)21(25)23-24-22(26)20-17(12-29-4)16-9-5-6-10-19(16)28-20/h5-11,15H,12H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyIXCPMTQUOJZXTD-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.14
Rot. Bonds6

About N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-(methylsulfanylmethyl)-1-benzofuran-2-carbohydrazide

N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-(methylsulfanylmethyl)-1-benzofuran-2-carbohydrazide (PubChem CID 24634646) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-(methylsulfanylmethyl)-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2,3-dimethylphenoxy)propanoyl]-3-(methylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
PubChem CID24634646
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC NameN'-[2-(2,3-dimethylphenoxy)propanoyl]-3-(methylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
SMILESCSCc1c(C(=O)NNC(=O)C(C)Oc2cccc(C)c2C)oc2ccccc12
InChIInChI=1S/C22H24N2O4S/c1-13-8-7-11-18(14(13)2)27-15(3)21(25)23-24-22(26)20-17(12-29-4)16-9-5-6-10-19(16)28-20/h5-11,15H,12H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyIXCPMTQUOJZXTD-UHFFFAOYSA-N
XLogP4.14
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.14
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

N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,6-difluorobenzohydrazide
CID 43008416
2-(2,3-dimethylphenoxy)-N'-(2-naphthalen-1-ylacetyl)propanehydrazide
CID 24634640
(2R)-2-(2,3-dimethylphenoxy)-N-[2-(4-methylbenzoyl)-1-benzofuran-3-yl]propanamide
CID 41137494
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2-phenylmethoxypropanehydrazide
CID 55650544
N-(3,4-dimethoxyphenyl)-3-(methylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 17438326
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2-phenylbutanehydrazide
CID 43006891
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,2-dimethylpropanehydrazide
CID 43007803
N-[2-(3-bromo-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-(2,3-dimethylphenoxy)propanamide
CID 19114858
N-[2-(3-chloro-4-methoxybenzoyl)-1-benzofuran-3-yl]-2-(2,3-dimethylphenoxy)propanamide
CID 18848009
2-(2,3-dimethylphenoxy)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 18291295
N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-iodobenzohydrazide
CID 43004027
(2R)-N-benzyl-2-(2,3-dimethylphenoxy)propanamide
CID 888814

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-(methylsulfanylmethyl)-1-benzofuran-2-carbohydrazide?
The IUPAC name of N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-(methylsulfanylmethyl)-1-benzofuran-2-carbohydrazide (CID 24634646) is N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-(methylsulfanylmethyl)-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-(methylsulfanylmethyl)-1-benzofuran-2-carbohydrazide?
The canonical SMILES for N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-(methylsulfanylmethyl)-1-benzofuran-2-carbohydrazide is CSCc1c(C(=O)NNC(=O)C(C)Oc2cccc(C)c2C)oc2ccccc12.
What is the InChIKey of N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-(methylsulfanylmethyl)-1-benzofuran-2-carbohydrazide?
The InChIKey is IXCPMTQUOJZXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-13-8-7-11-18(14(13)2)27-15(3)21(25)23-24-22(26)20-17(12-29-4)16-9-5-6-10-19(16)28-20/h5-11,15H,12H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-(methylsulfanylmethyl)-1-benzofuran-2-carbohydrazide?
N'-[2-(2,3-dimethylphenoxy)propanoyl]-3-(methylsulfanylmethyl)-1-benzofuran-2-carbohydrazide has a molecular weight of 412.51 g/mol, XLogP of 4.14, 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]-3-(methylsulfanylmethyl)-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 24634646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).