N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-6-(trifluoromethyl)pyridine-3-carbohydrazide

C18H18F3N3O2S — CID 35431349

IUPACN'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-6-(trifluoromethyl)pyridine-3-carbohydrazide
SMILESO=C(NNC(=O)c1cc2c(s1)CCCCCC2)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H18F3N3O2S/c19-18(20,21)15-8-7-12(10-22-15)16(25)23-24-17(26)14-9-11-5-3-1-2-4-6-13(11)27-14/h7-10H,1-6H2,(H,23,25)(H,24,26)
InChIKeyJPPIYUJIQAZBJO-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.90
Rot. Bonds2

About N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-6-(trifluoromethyl)pyridine-3-carbohydrazide

N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-6-(trifluoromethyl)pyridine-3-carbohydrazide (PubChem CID 35431349) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-6-(trifluoromethyl)pyridine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-6-(trifluoromethyl)pyridine-3-carbohydrazide
PubChem CID35431349
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC NameN'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-6-(trifluoromethyl)pyridine-3-carbohydrazide
SMILESO=C(NNC(=O)c1cc2c(s1)CCCCCC2)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H18F3N3O2S/c19-18(20,21)15-8-7-12(10-22-15)16(25)23-24-17(26)14-9-11-5-3-1-2-4-6-13(11)27-14/h7-10H,1-6H2,(H,23,25)(H,24,26)
InChIKeyJPPIYUJIQAZBJO-UHFFFAOYSA-N
XLogP3.90
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.90
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

N'-(4-fluorobenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 7946141
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N'-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 60585446
N-cyclopropyl-4-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 31846647
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
1-oxido-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridin-1-ium-3-carbohydrazide
CID 27164726
N'-(3-methylsulfonylbenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 25443653
N'-[3-(methoxymethyl)benzoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9426553
N-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]-4-fluorobenzenesulfonamide
CID 27684840
N'-[4-(1,3,4-oxadiazol-2-yl)benzoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9092551
N'-(5-acetylthiophene-2-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9089399
N'-(3,5-dimethoxybenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 24643157

Frequently Asked Questions

What is the IUPAC name of N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-6-(trifluoromethyl)pyridine-3-carbohydrazide?
The IUPAC name of N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-6-(trifluoromethyl)pyridine-3-carbohydrazide (CID 35431349) is N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-6-(trifluoromethyl)pyridine-3-carbohydrazide.
What is the SMILES notation for N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-6-(trifluoromethyl)pyridine-3-carbohydrazide?
The canonical SMILES for N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-6-(trifluoromethyl)pyridine-3-carbohydrazide is O=C(NNC(=O)c1cc2c(s1)CCCCCC2)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-6-(trifluoromethyl)pyridine-3-carbohydrazide?
The InChIKey is JPPIYUJIQAZBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2S/c19-18(20,21)15-8-7-12(10-22-15)16(25)23-24-17(26)14-9-11-5-3-1-2-4-6-13(11)27-14/h7-10H,1-6H2,(H,23,25)(H,24,26).
What are the key properties of N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-6-(trifluoromethyl)pyridine-3-carbohydrazide?
N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-6-(trifluoromethyl)pyridine-3-carbohydrazide has a molecular weight of 397.42 g/mol, XLogP of 3.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)-6-(trifluoromethyl)pyridine-3-carbohydrazide is sourced from PubChem (CID 35431349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).