3-chloro-N'-[2-(2,4-dichlorophenoxy)propanoyl]-6-methoxy-1-benzothiophene-2-carbohydrazide

C19H15Cl3N2O4S — CID 3432281

IUPAC3-chloro-N'-[2-(2,4-dichlorophenoxy)propanoyl]-6-methoxy-1-benzothiophene-2-carbohydrazide
SMILESCOc1ccc2c(Cl)c(C(=O)NNC(=O)C(C)Oc3ccc(Cl)cc3Cl)sc2c1
InChIInChI=1S/C19H15Cl3N2O4S/c1-9(28-14-6-3-10(20)7-13(14)21)18(25)23-24-19(26)17-16(22)12-5-4-11(27-2)8-15(12)29-17/h3-9H,1-2H3,(H,23,25)(H,24,26)
InChIKeyNMGLLKBIIMLADC-UHFFFAOYSA-N
MW473.77 g/mol
LogP5.10
Rot. Bonds5

About 3-chloro-N'-[2-(2,4-dichlorophenoxy)propanoyl]-6-methoxy-1-benzothiophene-2-carbohydrazide

3-chloro-N'-[2-(2,4-dichlorophenoxy)propanoyl]-6-methoxy-1-benzothiophene-2-carbohydrazide (PubChem CID 3432281) has the molecular formula C19H15Cl3N2O4S and a molecular weight of 473.77 g/mol. Its IUPAC name is 3-chloro-N'-[2-(2,4-dichlorophenoxy)propanoyl]-6-methoxy-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[2-(2,4-dichlorophenoxy)propanoyl]-6-methoxy-1-benzothiophene-2-carbohydrazide
PubChem CID3432281
Molecular FormulaC19H15Cl3N2O4S
Molecular Weight473.77 g/mol
Exact Mass471.98
IUPAC Name3-chloro-N'-[2-(2,4-dichlorophenoxy)propanoyl]-6-methoxy-1-benzothiophene-2-carbohydrazide
SMILESCOc1ccc2c(Cl)c(C(=O)NNC(=O)C(C)Oc3ccc(Cl)cc3Cl)sc2c1
InChIInChI=1S/C19H15Cl3N2O4S/c1-9(28-14-6-3-10(20)7-13(14)21)18(25)23-24-19(26)17-16(22)12-5-4-11(27-2)8-15(12)29-17/h3-9H,1-2H3,(H,23,25)(H,24,26)
InChIKeyNMGLLKBIIMLADC-UHFFFAOYSA-N
XLogP5.10
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.77
LogP ≤ 55.10
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'-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]-4-methoxybenzohydrazide
CID 1104980
3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide
CID 4944160
3-chloro-6-fluoro-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide
CID 9087422
1-N',4-N'-bis[2-(2,4-dichlorophenoxy)propanoyl]benzene-1,4-dicarbohydrazide
CID 3359373
(2R)-2-(2,4-dichlorophenoxy)-N-(4-methoxyphenyl)propanamide
CID 697237
3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 4033326
N'-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]-3-methylbutanehydrazide
CID 41387582
3-chloro-6-methoxy-N'-(thiophene-2-carbonyl)-1-benzothiophene-2-carbohydrazide
CID 1013841
N'-[2-(2,4-dichlorophenoxy)propanoyl]-2-(4-fluorophenoxy)propanehydrazide
CID 43004127
N'-[2-(2,4-dichlorophenoxy)propanoyl]-4-propan-2-ylbenzohydrazide
CID 17177533
(2S)-2-(2,4-dichlorophenoxy)-N'-(2-methoxyacetyl)propanehydrazide
CID 7046351
3,6-dichloro-N-[1-(3-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 2932611

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[2-(2,4-dichlorophenoxy)propanoyl]-6-methoxy-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-N'-[2-(2,4-dichlorophenoxy)propanoyl]-6-methoxy-1-benzothiophene-2-carbohydrazide (CID 3432281) is 3-chloro-N'-[2-(2,4-dichlorophenoxy)propanoyl]-6-methoxy-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-[2-(2,4-dichlorophenoxy)propanoyl]-6-methoxy-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-N'-[2-(2,4-dichlorophenoxy)propanoyl]-6-methoxy-1-benzothiophene-2-carbohydrazide is COc1ccc2c(Cl)c(C(=O)NNC(=O)C(C)Oc3ccc(Cl)cc3Cl)sc2c1.
What is the InChIKey of 3-chloro-N'-[2-(2,4-dichlorophenoxy)propanoyl]-6-methoxy-1-benzothiophene-2-carbohydrazide?
The InChIKey is NMGLLKBIIMLADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl3N2O4S/c1-9(28-14-6-3-10(20)7-13(14)21)18(25)23-24-19(26)17-16(22)12-5-4-11(27-2)8-15(12)29-17/h3-9H,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 3-chloro-N'-[2-(2,4-dichlorophenoxy)propanoyl]-6-methoxy-1-benzothiophene-2-carbohydrazide?
3-chloro-N'-[2-(2,4-dichlorophenoxy)propanoyl]-6-methoxy-1-benzothiophene-2-carbohydrazide has a molecular weight of 473.77 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[2-(2,4-dichlorophenoxy)propanoyl]-6-methoxy-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 3432281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).