N'-[5-(dithiolan-3-yl)pentanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide

C19H21FN2O2S3 — CID 24644354

IUPACN'-[5-(dithiolan-3-yl)pentanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide
SMILESO=C(CCCCC1CCSS1)NNC(=O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C19H21FN2O2S3/c20-14-7-5-13(6-8-14)16-9-10-17(26-16)19(24)22-21-18(23)4-2-1-3-15-11-12-25-27-15/h5-10,15H,1-4,11-12H2,(H,21,23)(H,22,24)
InChIKeyQKOLMKFLTGBPFT-UHFFFAOYSA-N
MW424.59 g/mol
LogP5.03
Rot. Bonds7

About N'-[5-(dithiolan-3-yl)pentanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide

N'-[5-(dithiolan-3-yl)pentanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide (PubChem CID 24644354) has the molecular formula C19H21FN2O2S3 and a molecular weight of 424.59 g/mol. Its IUPAC name is N'-[5-(dithiolan-3-yl)pentanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[5-(dithiolan-3-yl)pentanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide
PubChem CID24644354
Molecular FormulaC19H21FN2O2S3
Molecular Weight424.59 g/mol
Exact Mass424.07
IUPAC NameN'-[5-(dithiolan-3-yl)pentanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide
SMILESO=C(CCCCC1CCSS1)NNC(=O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C19H21FN2O2S3/c20-14-7-5-13(6-8-14)16-9-10-17(26-16)19(24)22-21-18(23)4-2-1-3-15-11-12-25-27-15/h5-10,15H,1-4,11-12H2,(H,21,23)(H,22,24)
InChIKeyQKOLMKFLTGBPFT-UHFFFAOYSA-N
XLogP5.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[5-(dithiolan-3-yl)pentanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide?
The IUPAC name of N'-[5-(dithiolan-3-yl)pentanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide (CID 24644354) is N'-[5-(dithiolan-3-yl)pentanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[5-(dithiolan-3-yl)pentanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide?
The canonical SMILES for N'-[5-(dithiolan-3-yl)pentanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide is O=C(CCCCC1CCSS1)NNC(=O)c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of N'-[5-(dithiolan-3-yl)pentanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide?
The InChIKey is QKOLMKFLTGBPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O2S3/c20-14-7-5-13(6-8-14)16-9-10-17(26-16)19(24)22-21-18(23)4-2-1-3-15-11-12-25-27-15/h5-10,15H,1-4,11-12H2,(H,21,23)(H,22,24).
What are the key properties of N'-[5-(dithiolan-3-yl)pentanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide?
N'-[5-(dithiolan-3-yl)pentanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide has a molecular weight of 424.59 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(dithiolan-3-yl)pentanoyl]-5-(4-fluorophenyl)thiophene-2-carbohydrazide is sourced from PubChem (CID 24644354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).