N'-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

C18H18F3N3O3S — CID 24554146

IUPACN'-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESO=C(Cn1cc(C(F)(F)F)ccc1=O)NNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C18H18F3N3O3S/c19-18(20,21)12-6-7-16(26)24(9-12)10-15(25)22-23-17(27)14-8-11-4-2-1-3-5-13(11)28-14/h6-9H,1-5,10H2,(H,22,25)(H,23,27)
InChIKeyANGFLZYTPWEGGO-UHFFFAOYSA-N
MW413.42 g/mol
LogP2.66
Rot. Bonds3

About N'-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide

N'-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (PubChem CID 24554146) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is N'-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
PubChem CID24554146
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC NameN'-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESO=C(Cn1cc(C(F)(F)F)ccc1=O)NNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C18H18F3N3O3S/c19-18(20,21)12-6-7-16(26)24(9-12)10-15(25)22-23-17(27)14-8-11-4-2-1-3-5-13(11)28-14/h6-9H,1-5,10H2,(H,22,25)(H,23,27)
InChIKeyANGFLZYTPWEGGO-UHFFFAOYSA-N
XLogP2.66
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 52.66
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-3-(trifluoromethyl)-1-pyridinyl]acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 32811798
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-(4-oxo-1,3-thiazolidin-3-yl)acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31363689
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 38846303
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'-propanoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684415
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
N'-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 27006982
N'-[2-(benzotriazol-1-yl)acetyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 46698214

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (CID 24554146) is N'-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is O=C(Cn1cc(C(F)(F)F)ccc1=O)NNC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of N'-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The InChIKey is ANGFLZYTPWEGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c19-18(20,21)12-6-7-16(26)24(9-12)10-15(25)22-23-17(27)14-8-11-4-2-1-3-5-13(11)28-14/h6-9H,1-5,10H2,(H,22,25)(H,23,27).
What are the key properties of N'-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
N'-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide has a molecular weight of 413.42 g/mol, XLogP of 2.66, 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-5-(trifluoromethyl)-1-pyridinyl]acetyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 24554146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).