N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide

C17H17FN2O4S2 — CID 55408907

IUPACN'-[2-(1,1-dioxothiolan-3-yl)acetyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide
SMILESO=C(CC1CCS(=O)(=O)C1)NNC(=O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H17FN2O4S2/c18-13-3-1-12(2-4-13)14-5-6-15(25-14)17(22)20-19-16(21)9-11-7-8-26(23,24)10-11/h1-6,11H,7-10H2,(H,19,21)(H,20,22)
InChIKeyGURUCWUWVFLEHE-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.14
Rot. Bonds4

About N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide

N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide (PubChem CID 55408907) has the molecular formula C17H17FN2O4S2 and a molecular weight of 396.47 g/mol. Its IUPAC name is N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(1,1-dioxothiolan-3-yl)acetyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide
PubChem CID55408907
Molecular FormulaC17H17FN2O4S2
Molecular Weight396.47 g/mol
Exact Mass396.06
IUPAC NameN'-[2-(1,1-dioxothiolan-3-yl)acetyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide
SMILESO=C(CC1CCS(=O)(=O)C1)NNC(=O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H17FN2O4S2/c18-13-3-1-12(2-4-13)14-5-6-15(25-14)17(22)20-19-16(21)9-11-7-8-26(23,24)10-11/h1-6,11H,7-10H2,(H,19,21)(H,20,22)
InChIKeyGURUCWUWVFLEHE-UHFFFAOYSA-N
XLogP2.14
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]thiophene-2-carbohydrazide
CID 9154758
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-4-phenylbenzohydrazide
CID 42888277
3-chloro-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 8938864
3-(4-bromophenyl)-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-1H-pyrazole-5-carbohydrazide
CID 55463127
N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940088
N'-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]-3-fluoro-4-methylbenzohydrazide
CID 8940091
(2S)-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-2-(4-fluorophenoxy)propanehydrazide
CID 9160548
N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 41137277
3-bromo-N'-[2-(1,1-dioxothiolan-3-yl)acetyl]benzohydrazide
CID 46464008
3-bromo-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]benzohydrazide
CID 8938641
2-[(3S)-1,1-dioxothiolan-3-yl]-N'-[2-(2-fluorophenoxy)acetyl]acetohydrazide
CID 8938962
[2-[2-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]hydrazinyl]-2-oxoethyl] (2R)-2-(4-fluorophenoxy)propanoate
CID 8936297

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide?
The IUPAC name of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide (CID 55408907) is N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide?
The canonical SMILES for N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide is O=C(CC1CCS(=O)(=O)C1)NNC(=O)c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide?
The InChIKey is GURUCWUWVFLEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O4S2/c18-13-3-1-12(2-4-13)14-5-6-15(25-14)17(22)20-19-16(21)9-11-7-8-26(23,24)10-11/h1-6,11H,7-10H2,(H,19,21)(H,20,22).
What are the key properties of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide?
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide has a molecular weight of 396.47 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide is sourced from PubChem (CID 55408907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).