(E)-N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide

C22H25N3O3S — CID 9441612

IUPAC(E)-N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCC(=O)NNC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C22H25N3O3S/c26-20(13-12-16-8-4-3-5-9-16)23-15-21(27)24-25-22(28)19-14-17-10-6-1-2-7-11-18(17)29-19/h3-5,8-9,12-14H,1-2,6-7,10-11,15H2,(H,23,26)(H,24,27)(H,25,28)/b13-12+
InChIKeyQNJXPLMKJLGRFI-OUKQBFOZSA-N
MW411.53 g/mol
LogP3.00
Rot. Bonds5

About (E)-N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide

(E)-N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide (PubChem CID 9441612) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is (E)-N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide
PubChem CID9441612
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name(E)-N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCC(=O)NNC(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C22H25N3O3S/c26-20(13-12-16-8-4-3-5-9-16)23-15-21(27)24-25-22(28)19-14-17-10-6-1-2-7-11-18(17)29-19/h3-5,8-9,12-14H,1-2,6-7,10-11,15H2,(H,23,26)(H,24,27)(H,25,28)/b13-12+
InChIKeyQNJXPLMKJLGRFI-OUKQBFOZSA-N
XLogP3.00
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide with MolForge

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Related Compounds

2-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 9300987
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9301275
4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 55349373
N'-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 2539402
N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9092555
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-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 25444091
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
N'-[2-(5-phenyltetrazol-2-yl)acetyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9274630

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide (CID 9441612) is (E)-N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NCC(=O)NNC(=O)c1cc2c(s1)CCCCCC2.
What is the InChIKey of (E)-N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide?
The InChIKey is QNJXPLMKJLGRFI-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H25N3O3S/c26-20(13-12-16-8-4-3-5-9-16)23-15-21(27)24-25-22(28)19-14-17-10-6-1-2-7-11-18(17)29-19/h3-5,8-9,12-14H,1-2,6-7,10-11,15H2,(H,23,26)(H,24,27)(H,25,28)/b13-12+.
What are the key properties of (E)-N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide?
(E)-N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide has a molecular weight of 411.53 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 9441612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).