[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate

C16H15ClN2O4S2 — CID 2531583

IUPAC[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(Cl)cc1)NNC(=O)c1cccs1
InChIInChI=1S/C16H15ClN2O4S2/c17-11-3-5-12(6-4-11)24-9-7-15(21)23-10-14(20)18-19-16(22)13-2-1-8-25-13/h1-6,8H,7,9-10H2,(H,18,20)(H,19,22)
InChIKeyHDLNVKXCABETQY-UHFFFAOYSA-N
MW398.89 g/mol
LogP2.89
Rot. Bonds7

About [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate

[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 2531583) has the molecular formula C16H15ClN2O4S2 and a molecular weight of 398.89 g/mol. Its IUPAC name is [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID2531583
Molecular FormulaC16H15ClN2O4S2
Molecular Weight398.89 g/mol
Exact Mass398.02
IUPAC Name[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccc(Cl)cc1)NNC(=O)c1cccs1
InChIInChI=1S/C16H15ClN2O4S2/c17-11-3-5-12(6-4-11)24-9-7-15(21)23-10-14(20)18-19-16(22)13-2-1-8-25-13/h1-6,8H,7,9-10H2,(H,18,20)(H,19,22)
InChIKeyHDLNVKXCABETQY-UHFFFAOYSA-N
XLogP2.89
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-phenylsulfanylpropanoyl)thiophene-2-carbohydrazide
CID 9479389
N'-[2-(4-chlorophenyl)acetyl]thiophene-2-carbohydrazide
CID 809192
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] carbamate
CID 175436471
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2437119
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2,4-dichlorobenzoate
CID 4858613
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 8861846
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 35577296
N'-[2-(4-chlorophenyl)sulfanylacetyl]-4-oxo-4-thiophen-2-ylbutanehydrazide
CID 34056452
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 9139663
[2-(2-ethylanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840983
1-N',4-N'-bis(thiophene-2-carbonyl)butanedihydrazide
CID 3715888
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-phenoxyacetate
CID 3876775

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate (CID 2531583) is [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate is O=C(COC(=O)CCSc1ccc(Cl)cc1)NNC(=O)c1cccs1.
What is the InChIKey of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is HDLNVKXCABETQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4S2/c17-11-3-5-12(6-4-11)24-9-7-15(21)23-10-14(20)18-19-16(22)13-2-1-8-25-13/h1-6,8H,7,9-10H2,(H,18,20)(H,19,22).
What are the key properties of [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate?
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 398.89 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 2531583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).