N'-[2-(4-fluorophenoxy)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C19H21FN2O3S — CID 46656849

IUPACN'-[2-(4-fluorophenoxy)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCC1CCc2sc(C(=O)NNC(=O)C(C)Oc3ccc(F)cc3)cc2C1
InChIInChI=1S/C19H21FN2O3S/c1-11-3-8-16-13(9-11)10-17(26-16)19(24)22-21-18(23)12(2)25-15-6-4-14(20)5-7-15/h4-7,10-12H,3,8-9H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyLQZHKRUDOTZVBD-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.24
Rot. Bonds4

About N'-[2-(4-fluorophenoxy)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

N'-[2-(4-fluorophenoxy)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 46656849) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is N'-[2-(4-fluorophenoxy)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4-fluorophenoxy)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID46656849
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC NameN'-[2-(4-fluorophenoxy)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCC1CCc2sc(C(=O)NNC(=O)C(C)Oc3ccc(F)cc3)cc2C1
InChIInChI=1S/C19H21FN2O3S/c1-11-3-8-16-13(9-11)10-17(26-16)19(24)22-21-18(23)12(2)25-15-6-4-14(20)5-7-15/h4-7,10-12H,3,8-9H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyLQZHKRUDOTZVBD-UHFFFAOYSA-N
XLogP3.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-N-[(4-fluorophenyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 2549195
(5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2482559
N'-[2-(2,5-dimethoxyphenyl)acetyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 78821997
(5R)-N'-(5-chloro-2-fluorobenzoyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9090723
N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42912716
5-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 51163452
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
(5S)-N-[(Z)-(2,4-difluorophenyl)methylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7430663
N'-[2-(4-fluorophenoxy)propanoyl]-1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 134014767
N-(2,5-dimethoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46797687
(2S)-3-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]pentanoic acid
CID 61173100
3,5-difluoro-N'-[2-(4-fluorophenoxy)propanoyl]benzohydrazide
CID 4820872

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-fluorophenoxy)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of N'-[2-(4-fluorophenoxy)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 46656849) is N'-[2-(4-fluorophenoxy)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for N'-[2-(4-fluorophenoxy)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for N'-[2-(4-fluorophenoxy)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is CC1CCc2sc(C(=O)NNC(=O)C(C)Oc3ccc(F)cc3)cc2C1.
What is the InChIKey of N'-[2-(4-fluorophenoxy)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is LQZHKRUDOTZVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c1-11-3-8-16-13(9-11)10-17(26-16)19(24)22-21-18(23)12(2)25-15-6-4-14(20)5-7-15/h4-7,10-12H,3,8-9H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N'-[2-(4-fluorophenoxy)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
N'-[2-(4-fluorophenoxy)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 376.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-fluorophenoxy)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 46656849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).