3-chloro-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide

C17H12ClN3O5S — CID 3510207

IUPAC3-chloro-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H12ClN3O5S/c18-15-12-3-1-2-4-13(12)27-16(15)17(23)20-19-14(22)9-26-11-7-5-10(6-8-11)21(24)25/h1-8H,9H2,(H,19,22)(H,20,23)
InChIKeyWZWDTPZXNGMICR-UHFFFAOYSA-N
MW405.82 g/mol
LogP3.30
Rot. Bonds5

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

3-chloro-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide (PubChem CID 3510207) has the molecular formula C17H12ClN3O5S and a molecular weight of 405.82 g/mol. Its IUPAC name is 3-chloro-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
PubChem CID3510207
Molecular FormulaC17H12ClN3O5S
Molecular Weight405.82 g/mol
Exact Mass405.02
IUPAC Name3-chloro-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H12ClN3O5S/c18-15-12-3-1-2-4-13(12)27-16(15)17(23)20-19-14(22)9-26-11-7-5-10(6-8-11)21(24)25/h1-8H,9H2,(H,19,22)(H,20,23)
InChIKeyWZWDTPZXNGMICR-UHFFFAOYSA-N
XLogP3.30
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.82
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509036
3-chloro-6-methoxy-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 1013795
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'-(4-phenylmethoxybenzoyl)-1-benzothiophene-2-carbohydrazide
CID 4933136
N'-[2-(4-nitrophenoxy)acetyl]-2-phenylacetohydrazide
CID 922307
N'-[2-(4-ethylphenoxy)acetyl]-3-methyl-1-benzothiophene-2-carbohydrazide
CID 9085904
3-chloro-5-methoxy-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 19225687
3-chloro-6-methoxy-N'-[2-(2-methoxyphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 4033326
N'-[2-(4-nitrophenoxy)acetyl]butanehydrazide
CID 3510439
3-chloro-N'-(2-naphthalen-1-ylacetyl)-1-benzothiophene-2-carbohydrazide
CID 3396225
3-chloro-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-1-benzothiophene-2-carbohydrazide
CID 17356742

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 3-chloro-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide (CID 3510207) is 3-chloro-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 3-chloro-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide is O=C(COc1ccc([N+](=O)[O-])cc1)NNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide?
The InChIKey is WZWDTPZXNGMICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O5S/c18-15-12-3-1-2-4-13(12)27-16(15)17(23)20-19-14(22)9-26-11-7-5-10(6-8-11)21(24)25/h1-8H,9H2,(H,19,22)(H,20,23).
What are the key properties of 3-chloro-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide?
3-chloro-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide has a molecular weight of 405.82 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[2-(4-nitrophenoxy)acetyl]-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 3510207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).