N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-chloro-1-benzothiophene-2-carbohydrazide

C20H18BrClN2O3S — CID 3328338

IUPACN'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-chloro-1-benzothiophene-2-carbohydrazide
SMILESCC(C)c1ccc(OCC(=O)NNC(=O)c2sc3ccccc3c2Cl)c(Br)c1
InChIInChI=1S/C20H18BrClN2O3S/c1-11(2)12-7-8-15(14(21)9-12)27-10-17(25)23-24-20(26)19-18(22)13-5-3-4-6-16(13)28-19/h3-9,11H,10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyGGZWGVYOWMTGIO-UHFFFAOYSA-N
MW481.80 g/mol
LogP5.28
Rot. Bonds5

About N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-chloro-1-benzothiophene-2-carbohydrazide

N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-chloro-1-benzothiophene-2-carbohydrazide (PubChem CID 3328338) has the molecular formula C20H18BrClN2O3S and a molecular weight of 481.80 g/mol. Its IUPAC name is N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-chloro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-chloro-1-benzothiophene-2-carbohydrazide
PubChem CID3328338
Molecular FormulaC20H18BrClN2O3S
Molecular Weight481.80 g/mol
Exact Mass479.99
IUPAC NameN'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-chloro-1-benzothiophene-2-carbohydrazide
SMILESCC(C)c1ccc(OCC(=O)NNC(=O)c2sc3ccccc3c2Cl)c(Br)c1
InChIInChI=1S/C20H18BrClN2O3S/c1-11(2)12-7-8-15(14(21)9-12)27-10-17(25)23-24-20(26)19-18(22)13-5-3-4-6-16(13)28-19/h3-9,11H,10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyGGZWGVYOWMTGIO-UHFFFAOYSA-N
XLogP5.28
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.80
LogP ≤ 55.28
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

3-chloro-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 17356742
3-chloro-N'-(2-naphthalen-2-yloxyacetyl)-1-benzothiophene-2-carbohydrazide
CID 1010566
3-chloro-N'-[2-(4-chlorophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 3486238
N'-(5-bromo-2-propan-2-yloxybenzoyl)-3-chloro-1-benzothiophene-2-carbohydrazide
CID 17051700
1-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylurea
CID 3328343
N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 3329644
N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-2-butoxybenzohydrazide
CID 4941268
3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 24502829
3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 4033326
2-(2-bromo-4-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 19202796
N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-ethoxybenzohydrazide
CID 4957576
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046007

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-chloro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-chloro-1-benzothiophene-2-carbohydrazide (CID 3328338) is N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-chloro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-chloro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-chloro-1-benzothiophene-2-carbohydrazide is CC(C)c1ccc(OCC(=O)NNC(=O)c2sc3ccccc3c2Cl)c(Br)c1.
What is the InChIKey of N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-chloro-1-benzothiophene-2-carbohydrazide?
The InChIKey is GGZWGVYOWMTGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN2O3S/c1-11(2)12-7-8-15(14(21)9-12)27-10-17(25)23-24-20(26)19-18(22)13-5-3-4-6-16(13)28-19/h3-9,11H,10H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-chloro-1-benzothiophene-2-carbohydrazide?
N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-chloro-1-benzothiophene-2-carbohydrazide has a molecular weight of 481.80 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-chloro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 3328338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).