3'-methylsulfanyl-N'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide

C20H19F3N2O2S4 — CID 6734203

IUPAC3'-methylsulfanyl-N'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
SMILESCSc1sc(C(=O)NNC(=O)c2cccc(C(F)(F)F)c2)c2c1C1(CCC2)SCCS1
InChIInChI=1S/C20H19F3N2O2S4/c1-28-18-14-13(6-3-7-19(14)29-8-9-30-19)15(31-18)17(27)25-24-16(26)11-4-2-5-12(10-11)20(21,22)23/h2,4-5,10H,3,6-9H2,1H3,(H,24,26)(H,25,27)
InChIKeyBTLOFLHGSJLKDF-UHFFFAOYSA-N
MW504.65 g/mol
LogP5.53
Rot. Bonds3

About 3'-methylsulfanyl-N'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide

3'-methylsulfanyl-N'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide (PubChem CID 6734203) has the molecular formula C20H19F3N2O2S4 and a molecular weight of 504.65 g/mol. Its IUPAC name is 3'-methylsulfanyl-N'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide.

Molecular Properties

Compound Name3'-methylsulfanyl-N'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
PubChem CID6734203
Molecular FormulaC20H19F3N2O2S4
Molecular Weight504.65 g/mol
Exact Mass504.03
IUPAC Name3'-methylsulfanyl-N'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide
SMILESCSc1sc(C(=O)NNC(=O)c2cccc(C(F)(F)F)c2)c2c1C1(CCC2)SCCS1
InChIInChI=1S/C20H19F3N2O2S4/c1-28-18-14-13(6-3-7-19(14)29-8-9-30-19)15(31-18)17(27)25-24-16(26)11-4-2-5-12(10-11)20(21,22)23/h2,4-5,10H,3,6-9H2,1H3,(H,24,26)(H,25,27)
InChIKeyBTLOFLHGSJLKDF-UHFFFAOYSA-N
XLogP5.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3'-methylsulfanyl-N'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
The IUPAC name of 3'-methylsulfanyl-N'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide (CID 6734203) is 3'-methylsulfanyl-N'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide.
What is the SMILES notation for 3'-methylsulfanyl-N'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
The canonical SMILES for 3'-methylsulfanyl-N'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide is CSc1sc(C(=O)NNC(=O)c2cccc(C(F)(F)F)c2)c2c1C1(CCC2)SCCS1.
What is the InChIKey of 3'-methylsulfanyl-N'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
The InChIKey is BTLOFLHGSJLKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O2S4/c1-28-18-14-13(6-3-7-19(14)29-8-9-30-19)15(31-18)17(27)25-24-16(26)11-4-2-5-12(10-11)20(21,22)23/h2,4-5,10H,3,6-9H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 3'-methylsulfanyl-N'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide?
3'-methylsulfanyl-N'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide has a molecular weight of 504.65 g/mol, XLogP of 5.53, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methylsulfanyl-N'-[3-(trifluoromethyl)benzoyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-2-benzothiophene]-1'-carbohydrazide is sourced from PubChem (CID 6734203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).