(5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

C18H17F3N2O3S — CID 2482559

IUPAC(5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESC[C@H]1CCc2sc(C(=O)NNC(=O)c3ccc(OC(F)(F)F)cc3)cc2C1
InChIInChI=1S/C18H17F3N2O3S/c1-10-2-7-14-12(8-10)9-15(27-14)17(25)23-22-16(24)11-3-5-13(6-4-11)26-18(19,20)21/h3-6,9-10H,2,7-8H2,1H3,(H,22,24)(H,23,25)/t10-/m0/s1
InChIKeyLDELFKNVFJZXGS-JTQLQIEISA-N
MW398.41 g/mol
LogP3.85
Rot. Bonds3

About (5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide

(5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 2482559) has the molecular formula C18H17F3N2O3S and a molecular weight of 398.41 g/mol. Its IUPAC name is (5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name(5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID2482559
Molecular FormulaC18H17F3N2O3S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC Name(5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESC[C@H]1CCc2sc(C(=O)NNC(=O)c3ccc(OC(F)(F)F)cc3)cc2C1
InChIInChI=1S/C18H17F3N2O3S/c1-10-2-7-14-12(8-10)9-15(27-14)17(25)23-22-16(24)11-3-5-13(6-4-11)26-18(19,20)21/h3-6,9-10H,2,7-8H2,1H3,(H,22,24)(H,23,25)/t10-/m0/s1
InChIKeyLDELFKNVFJZXGS-JTQLQIEISA-N
XLogP3.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-N'-[4-(trifluoromethoxy)phenyl]sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 46800111
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
(5R)-5-methyl-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7962036
N'-[2-(4-fluorophenoxy)propanoyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 46656849
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
(5R)-5-methyl-N'-[4-(1,3,4-oxadiazol-2-yl)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9090699
5-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 51163452
(5R)-N-(4-tert-butylphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7914040
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7401931
(5R)-N'-(5-chloro-2-fluorobenzoyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9090723
2-[2-methoxy-4-[[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]carbamoyl]phenoxy]acetamide
CID 9090731
N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 42912716

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of (5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 2482559) is (5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for (5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for (5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is C[C@H]1CCc2sc(C(=O)NNC(=O)c3ccc(OC(F)(F)F)cc3)cc2C1.
What is the InChIKey of (5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is LDELFKNVFJZXGS-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17F3N2O3S/c1-10-2-7-14-12(8-10)9-15(27-14)17(25)23-22-16(24)11-3-5-13(6-4-11)26-18(19,20)21/h3-6,9-10H,2,7-8H2,1H3,(H,22,24)(H,23,25)/t10-/m0/s1.
What are the key properties of (5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
(5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 398.41 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 2482559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).