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

C17H17F3N2O4S2 — CID 46800111

IUPAC5-methyl-N'-[4-(trifluoromethoxy)phenyl]sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCC1CCc2sc(C(=O)NNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2C1
InChIInChI=1S/C17H17F3N2O4S2/c1-10-2-7-14-11(8-10)9-15(27-14)16(23)21-22-28(24,25)13-5-3-12(4-6-13)26-17(18,19)20/h3-6,9-10,22H,2,7-8H2,1H3,(H,21,23)
InChIKeyCKUVAUVAVNTQHQ-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.39
Rot. Bonds5

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

5-methyl-N'-[4-(trifluoromethoxy)phenyl]sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (PubChem CID 46800111) has the molecular formula C17H17F3N2O4S2 and a molecular weight of 434.46 g/mol. Its IUPAC name is 5-methyl-N'-[4-(trifluoromethoxy)phenyl]sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-methyl-N'-[4-(trifluoromethoxy)phenyl]sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
PubChem CID46800111
Molecular FormulaC17H17F3N2O4S2
Molecular Weight434.46 g/mol
Exact Mass434.06
IUPAC Name5-methyl-N'-[4-(trifluoromethoxy)phenyl]sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
SMILESCC1CCc2sc(C(=O)NNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2C1
InChIInChI=1S/C17H17F3N2O4S2/c1-10-2-7-14-11(8-10)9-15(27-14)16(23)21-22-28(24,25)13-5-3-12(4-6-13)26-17(18,19)20/h3-6,9-10,22H,2,7-8H2,1H3,(H,21,23)
InChIKeyCKUVAUVAVNTQHQ-UHFFFAOYSA-N
XLogP3.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

N'-(4-ethoxyphenyl)sulfonyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 78710862
(5S)-5-methyl-N'-[4-(trifluoromethoxy)benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2482559
N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43050504
N'-[3-(trifluoromethoxy)phenyl]sulfonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31777309
N-[4-[[(5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]sulfamoyl]phenyl]acetamide
CID 42998321
methyl (5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7987070
N-(2-methoxyethyl)-3-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 55565015
N-(furan-2-ylmethyl)-4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 46656836
(4-cyanophenyl) 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16548614
(5R)-5-methyl-N-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 7962036
(5R)-N-[4-(dimethylsulfamoyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 26196137
N-(2,5-dimethoxyphenyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46797687

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N'-[4-(trifluoromethoxy)phenyl]sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The IUPAC name of 5-methyl-N'-[4-(trifluoromethoxy)phenyl]sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide (CID 46800111) is 5-methyl-N'-[4-(trifluoromethoxy)phenyl]sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide.
What is the SMILES notation for 5-methyl-N'-[4-(trifluoromethoxy)phenyl]sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The canonical SMILES for 5-methyl-N'-[4-(trifluoromethoxy)phenyl]sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is CC1CCc2sc(C(=O)NNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2C1.
What is the InChIKey of 5-methyl-N'-[4-(trifluoromethoxy)phenyl]sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
The InChIKey is CKUVAUVAVNTQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O4S2/c1-10-2-7-14-11(8-10)9-15(27-14)16(23)21-22-28(24,25)13-5-3-12(4-6-13)26-17(18,19)20/h3-6,9-10,22H,2,7-8H2,1H3,(H,21,23).
What are the key properties of 5-methyl-N'-[4-(trifluoromethoxy)phenyl]sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide?
5-methyl-N'-[4-(trifluoromethoxy)phenyl]sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide has a molecular weight of 434.46 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N'-[4-(trifluoromethoxy)phenyl]sulfonyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide is sourced from PubChem (CID 46800111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).