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

C20H22N2O3S — CID 9301275

IUPACN'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESO=C(CCC(=O)c1ccccc1)NNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C20H22N2O3S/c23-16(14-7-3-1-4-8-14)11-12-19(24)21-22-20(25)18-13-15-9-5-2-6-10-17(15)26-18/h1,3-4,7-8,13H,2,5-6,9-12H2,(H,21,24)(H,22,25)
InChIKeyHTGLHOCOKBWVGG-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.44
Rot. Bonds5

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

N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (PubChem CID 9301275) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.

Molecular Properties

Compound NameN'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
PubChem CID9301275
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC NameN'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
SMILESO=C(CCC(=O)c1ccccc1)NNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C20H22N2O3S/c23-16(14-7-3-1-4-8-14)11-12-19(24)21-22-20(25)18-13-15-9-5-2-6-10-17(15)26-18/h1,3-4,7-8,13H,2,5-6,9-12H2,(H,21,24)(H,22,25)
InChIKeyHTGLHOCOKBWVGG-UHFFFAOYSA-N
XLogP3.44
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.44
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'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N'-pentanoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 31845764
N-[4-oxo-4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 78804573
N'-[2-(5-phenyltetrazol-2-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9274630
N-[4-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide
CID 24643161
(E)-N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide
CID 9441612
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 4826490
2-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 9300987
N'-propanoyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684415
4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 55349373
N'-(4-fluorobenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 7946141

Frequently Asked Questions

What is the IUPAC name of N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The IUPAC name of N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide (CID 9301275) is N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide.
What is the SMILES notation for N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The canonical SMILES for N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is O=C(CCC(=O)c1ccccc1)NNC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
The InChIKey is HTGLHOCOKBWVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c23-16(14-7-3-1-4-8-14)11-12-19(24)21-22-20(25)18-13-15-9-5-2-6-10-17(15)26-18/h1,3-4,7-8,13H,2,5-6,9-12H2,(H,21,24)(H,22,25).
What are the key properties of N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide?
N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide has a molecular weight of 370.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide is sourced from PubChem (CID 9301275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).