N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide

C18H20N2O2S — CID 26422783

IUPACN'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
SMILESO=C(NNC(=O)c1cc2c(s1)CCCCCC2)c1ccccc1
InChIInChI=1S/C18H20N2O2S/c21-17(13-8-5-3-6-9-13)19-20-18(22)16-12-14-10-4-1-2-7-11-15(14)23-16/h3,5-6,8-9,12H,1-2,4,7,10-11H2,(H,19,21)(H,20,22)
InChIKeyPAKYYRMECDBNPD-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.48
Rot. Bonds2

About N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide

N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide (PubChem CID 26422783) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
PubChem CID26422783
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameN'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
SMILESO=C(NNC(=O)c1cc2c(s1)CCCCCC2)c1ccccc1
InChIInChI=1S/C18H20N2O2S/c21-17(13-8-5-3-6-9-13)19-20-18(22)16-12-14-10-4-1-2-7-11-15(14)23-16/h3,5-6,8-9,12H,1-2,4,7,10-11H2,(H,19,21)(H,20,22)
InChIKeyPAKYYRMECDBNPD-UHFFFAOYSA-N
XLogP3.48
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9301275
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-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 78804573
N'-(3-methoxybenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9441649
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'-(5-methylthiophene-2-carbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845773
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
N-[3-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]methanesulfonamide
CID 25444396

Frequently Asked Questions

What is the IUPAC name of N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide (CID 26422783) is N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide is O=C(NNC(=O)c1cc2c(s1)CCCCCC2)c1ccccc1.
What is the InChIKey of N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
The InChIKey is PAKYYRMECDBNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c21-17(13-8-5-3-6-9-13)19-20-18(22)16-12-14-10-4-1-2-7-11-15(14)23-16/h3,5-6,8-9,12H,1-2,4,7,10-11H2,(H,19,21)(H,20,22).
What are the key properties of N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide?
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide has a molecular weight of 328.44 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 26422783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).