4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid

C13H9ClN2O4S — CID 2803219

IUPAC4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H9ClN2O4S/c14-11-7-3-1-2-4-8(7)21-12(11)13(20)16-15-9(17)5-6-10(18)19/h1-6H,(H,15,17)(H,16,20)(H,18,19)
InChIKeyRWJKCHWKTVOGPR-UHFFFAOYSA-N
MW324.75 g/mol
LogP1.96
Rot. Bonds3

About 4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid

4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid (PubChem CID 2803219) has the molecular formula C13H9ClN2O4S and a molecular weight of 324.75 g/mol. Its IUPAC name is 4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid
PubChem CID2803219
Molecular FormulaC13H9ClN2O4S
Molecular Weight324.75 g/mol
Exact Mass324.00
IUPAC Name4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H9ClN2O4S/c14-11-7-3-1-2-4-8(7)21-12(11)13(20)16-15-9(17)5-6-10(18)19/h1-6H,(H,15,17)(H,16,20)(H,18,19)
InChIKeyRWJKCHWKTVOGPR-UHFFFAOYSA-N
XLogP1.96
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.75
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N'-[(E)-3-naphthalen-1-ylprop-2-enoyl]-1-benzothiophene-2-carbohydrazide
CID 6297669
3-chloro-N'-[3-(2-methoxyphenyl)prop-2-enoyl]-1-benzothiophene-2-carbohydrazide
CID 5109357
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide
CID 923362
3-chloro-N'-(2-naphthalen-1-ylacetyl)-1-benzothiophene-2-carbohydrazide
CID 3396225
3-chloro-1-benzothiophene-2-carboxylic acid;hydrochloride
CID 69253598
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607
3-chloro-N'-(4-phenylmethoxybenzoyl)-1-benzothiophene-2-carbohydrazide
CID 4933136
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
1-(3-chloro-1-benzothiophen-2-yl)ethanone;ethane
CID 142134856

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid (CID 2803219) is 4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid?
The InChIKey is RWJKCHWKTVOGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O4S/c14-11-7-3-1-2-4-8(7)21-12(11)13(20)16-15-9(17)5-6-10(18)19/h1-6H,(H,15,17)(H,16,20)(H,18,19).
What are the key properties of 4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid?
4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid has a molecular weight of 324.75 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-1-benzothiophene-2-carbonyl)hydrazinyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2803219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).