N'-(5-bromo-2-propan-2-yloxybenzoyl)-3-chloro-1-benzothiophene-2-carbohydrazide

C19H16BrClN2O3S — CID 17051700

IUPACN'-(5-bromo-2-propan-2-yloxybenzoyl)-3-chloro-1-benzothiophene-2-carbohydrazide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H16BrClN2O3S/c1-10(2)26-14-8-7-11(20)9-13(14)18(24)22-23-19(25)17-16(21)12-5-3-4-6-15(12)27-17/h3-10H,1-2H3,(H,22,24)(H,23,25)
InChIKeyVSWKRVMFYFTJAV-UHFFFAOYSA-N
MW467.77 g/mol
LogP5.18
Rot. Bonds4

About N'-(5-bromo-2-propan-2-yloxybenzoyl)-3-chloro-1-benzothiophene-2-carbohydrazide

N'-(5-bromo-2-propan-2-yloxybenzoyl)-3-chloro-1-benzothiophene-2-carbohydrazide (PubChem CID 17051700) has the molecular formula C19H16BrClN2O3S and a molecular weight of 467.77 g/mol. Its IUPAC name is N'-(5-bromo-2-propan-2-yloxybenzoyl)-3-chloro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-propan-2-yloxybenzoyl)-3-chloro-1-benzothiophene-2-carbohydrazide
PubChem CID17051700
Molecular FormulaC19H16BrClN2O3S
Molecular Weight467.77 g/mol
Exact Mass465.98
IUPAC NameN'-(5-bromo-2-propan-2-yloxybenzoyl)-3-chloro-1-benzothiophene-2-carbohydrazide
SMILESCC(C)Oc1ccc(Br)cc1C(=O)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C19H16BrClN2O3S/c1-10(2)26-14-8-7-11(20)9-13(14)18(24)22-23-19(25)17-16(21)12-5-3-4-6-15(12)27-17/h3-10H,1-2H3,(H,22,24)(H,23,25)
InChIKeyVSWKRVMFYFTJAV-UHFFFAOYSA-N
XLogP5.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.77
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-butoxy-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]benzamide
CID 17350573
5-bromo-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046802
5-bromo-N-[[(2-chlorobenzoyl)amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17052112
N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-chloro-1-benzothiophene-2-carbohydrazide
CID 3328338
3-chloro-N'-[2-(4-chlorophenoxy)propanoyl]-1-benzothiophene-2-carbohydrazide
CID 4944160
methyl 4-bromo-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 67512563
5-bromo-N'-[2-(4-chlorophenyl)acetyl]-2-propan-2-yloxybenzohydrazide
CID 17051761
N-(3-bromophenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 607008
5-bromo-N-(3-chlorophenyl)-2-propan-2-yloxybenzamide
CID 17051414
5-bromo-N'-(2-ethoxyacetyl)-2-propan-2-yloxybenzohydrazide
CID 17140952
N'-[2-(4-bromo-2-chlorophenoxy)acetyl]-2-propan-2-yloxybenzohydrazide
CID 17045697
5-bromo-2-propan-2-yloxy-N'-[2-(2-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 17051675

Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-propan-2-yloxybenzoyl)-3-chloro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of N'-(5-bromo-2-propan-2-yloxybenzoyl)-3-chloro-1-benzothiophene-2-carbohydrazide (CID 17051700) is N'-(5-bromo-2-propan-2-yloxybenzoyl)-3-chloro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for N'-(5-bromo-2-propan-2-yloxybenzoyl)-3-chloro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for N'-(5-bromo-2-propan-2-yloxybenzoyl)-3-chloro-1-benzothiophene-2-carbohydrazide is CC(C)Oc1ccc(Br)cc1C(=O)NNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of N'-(5-bromo-2-propan-2-yloxybenzoyl)-3-chloro-1-benzothiophene-2-carbohydrazide?
The InChIKey is VSWKRVMFYFTJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN2O3S/c1-10(2)26-14-8-7-11(20)9-13(14)18(24)22-23-19(25)17-16(21)12-5-3-4-6-15(12)27-17/h3-10H,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N'-(5-bromo-2-propan-2-yloxybenzoyl)-3-chloro-1-benzothiophene-2-carbohydrazide?
N'-(5-bromo-2-propan-2-yloxybenzoyl)-3-chloro-1-benzothiophene-2-carbohydrazide has a molecular weight of 467.77 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-propan-2-yloxybenzoyl)-3-chloro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 17051700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).