N'-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide

C19H20F3N3O3S — CID 32811798

IUPACN'-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
SMILESO=C(Cn1cccc(C(F)(F)F)c1=O)NNC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C19H20F3N3O3S/c20-19(21,22)13-7-5-9-25(18(13)28)11-16(26)23-24-17(27)15-10-12-6-3-1-2-4-8-14(12)29-15/h5,7,9-10H,1-4,6,8,11H2,(H,23,26)(H,24,27)
InChIKeyBBGRDZDHVFDAIY-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.05
Rot. Bonds3

About N'-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide

N'-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide (PubChem CID 32811798) has the molecular formula C19H20F3N3O3S and a molecular weight of 427.45 g/mol. Its IUPAC name is N'-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
PubChem CID32811798
Molecular FormulaC19H20F3N3O3S
Molecular Weight427.45 g/mol
Exact Mass427.12
IUPAC NameN'-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
SMILESO=C(Cn1cccc(C(F)(F)F)c1=O)NNC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C19H20F3N3O3S/c20-19(21,22)13-7-5-9-25(18(13)28)11-16(26)23-24-17(27)15-10-12-6-3-1-2-4-8-14(12)29-15/h5,7,9-10H,1-4,6,8,11H2,(H,23,26)(H,24,27)
InChIKeyBBGRDZDHVFDAIY-UHFFFAOYSA-N
XLogP3.05
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 24554146
N'-[2-(2-oxo-1-pyridinyl)acetyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 46524104
N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4826490
N'-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 27006982
N'-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31363689
N'-[2-(benzotriazol-1-yl)acetyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 46698214
N'-[2-(2-oxoquinoxalin-1-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31363693
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N'-[2-(5-phenyltetrazol-2-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9274630
N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9301275
N'-(4-fluorobenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 7946141
4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 55349373

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide (CID 32811798) is N'-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide is O=C(Cn1cccc(C(F)(F)F)c1=O)NNC(=O)c1cc2c(s1)CCCCCC2.
What is the InChIKey of N'-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The InChIKey is BBGRDZDHVFDAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3S/c20-19(21,22)13-7-5-9-25(18(13)28)11-16(26)23-24-17(27)15-10-12-6-3-1-2-4-8-14(12)29-15/h5,7,9-10H,1-4,6,8,11H2,(H,23,26)(H,24,27).
What are the key properties of N'-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
N'-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide has a molecular weight of 427.45 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 32811798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).