[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate

C17H19N3O6S2 — CID 18267826

IUPAC[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NNC(=O)c2cccs2)cc1
InChIInChI=1S/C17H19N3O6S2/c1-12-4-6-13(7-5-12)28(24,25)18-9-8-16(22)26-11-15(21)19-20-17(23)14-3-2-10-27-14/h2-7,10,18H,8-9,11H2,1H3,(H,19,21)(H,20,23)
InChIKeyQVXFFYPEGUKNTL-UHFFFAOYSA-N
MW425.49 g/mol
LogP0.73
Rot. Bonds8

About [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate

[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 18267826) has the molecular formula C17H19N3O6S2 and a molecular weight of 425.49 g/mol. Its IUPAC name is [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID18267826
Molecular FormulaC17H19N3O6S2
Molecular Weight425.49 g/mol
Exact Mass425.07
IUPAC Name[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NNC(=O)c2cccs2)cc1
InChIInChI=1S/C17H19N3O6S2/c1-12-4-6-13(7-5-12)28(24,25)18-9-8-16(22)26-11-15(21)19-20-17(23)14-3-2-10-27-14/h2-7,10,18H,8-9,11H2,1H3,(H,19,21)(H,20,23)
InChIKeyQVXFFYPEGUKNTL-UHFFFAOYSA-N
XLogP0.73
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoate
CID 55356370
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168521
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7148813
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8939256
[2-(2-methoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602582
[2-(cyclooctylamino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 18283671
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] carbamate
CID 175436471
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 4043608
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168537
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602500
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 2602588
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-hydroxy-4-methylbenzoate
CID 9114378

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate (CID 18267826) is [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)NNC(=O)c2cccs2)cc1.
What is the InChIKey of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is QVXFFYPEGUKNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6S2/c1-12-4-6-13(7-5-12)28(24,25)18-9-8-16(22)26-11-15(21)19-20-17(23)14-3-2-10-27-14/h2-7,10,18H,8-9,11H2,1H3,(H,19,21)(H,20,23).
What are the key properties of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 425.49 g/mol, XLogP of 0.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 18267826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).