3-chloro-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide

C25H29ClN2O3S — CID 17356742

IUPAC3-chloro-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
SMILESCC(C)(C)c1ccc(OCC(=O)NNC(=O)c2sc3ccccc3c2Cl)c(C(C)(C)C)c1
InChIInChI=1S/C25H29ClN2O3S/c1-24(2,3)15-11-12-18(17(13-15)25(4,5)6)31-14-20(29)27-28-23(30)22-21(26)16-9-7-8-10-19(16)32-22/h7-13H,14H2,1-6H3,(H,27,29)(H,28,30)
InChIKeyHUFCVQONKBXKGY-UHFFFAOYSA-N
MW473.04 g/mol
LogP5.99
Rot. Bonds4

About 3-chloro-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide

3-chloro-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide (PubChem CID 17356742) has the molecular formula C25H29ClN2O3S and a molecular weight of 473.04 g/mol. Its IUPAC name is 3-chloro-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
PubChem CID17356742
Molecular FormulaC25H29ClN2O3S
Molecular Weight473.04 g/mol
Exact Mass472.16
IUPAC Name3-chloro-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
SMILESCC(C)(C)c1ccc(OCC(=O)NNC(=O)c2sc3ccccc3c2Cl)c(C(C)(C)C)c1
InChIInChI=1S/C25H29ClN2O3S/c1-24(2,3)15-11-12-18(17(13-15)25(4,5)6)31-14-20(29)27-28-23(30)22-21(26)16-9-7-8-10-19(16)32-22/h7-13H,14H2,1-6H3,(H,27,29)(H,28,30)
InChIKeyHUFCVQONKBXKGY-UHFFFAOYSA-N
XLogP5.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.04
LogP ≤ 55.99
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

N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-chloro-1-benzothiophene-2-carbohydrazide
CID 3328338
3-chloro-N'-[2-(4-chlorophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 3486238
3-chloro-N'-(2-naphthalen-2-yloxyacetyl)-1-benzothiophene-2-carbohydrazide
CID 1010566
3-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 24502829
N'-[2-(2,4-ditert-butylphenoxy)acetyl]-2-phenylacetohydrazide
CID 17356745
3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 4033326
3-chloro-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 3510207
3-chloro-N'-(3-methoxy-4-propoxybenzoyl)-1-benzothiophene-2-carbohydrazide
CID 43004085
N-[3-[[2-(2,4-ditert-butylphenoxy)acetyl]amino]phenyl]benzamide
CID 17234915
N'-[2-(2,4-ditert-butylphenoxy)acetyl]hexanehydrazide
CID 17356816
3-chloro-N'-(2-naphthalen-1-ylacetyl)-1-benzothiophene-2-carbohydrazide
CID 3396225
3-bromo-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-4-methylbenzohydrazide
CID 17356781

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide (CID 17356742) is 3-chloro-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide is CC(C)(C)c1ccc(OCC(=O)NNC(=O)c2sc3ccccc3c2Cl)c(C(C)(C)C)c1.
What is the InChIKey of 3-chloro-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide?
The InChIKey is HUFCVQONKBXKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3S/c1-24(2,3)15-11-12-18(17(13-15)25(4,5)6)31-14-20(29)27-28-23(30)22-21(26)16-9-7-8-10-19(16)32-22/h7-13H,14H2,1-6H3,(H,27,29)(H,28,30).
What are the key properties of 3-chloro-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide?
3-chloro-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide has a molecular weight of 473.04 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 17356742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).