4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide

C19H20FN3O3S — CID 55349373

IUPAC4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide
SMILESO=C(CNC(=O)c1ccc(F)cc1)NNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C19H20FN3O3S/c20-14-8-6-12(7-9-14)18(25)21-11-17(24)22-23-19(26)16-10-13-4-2-1-3-5-15(13)27-16/h6-10H,1-5,11H2,(H,21,25)(H,22,24)(H,23,26)
InChIKeyPXHVTLFLZYXTHK-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.35
Rot. Bonds4

About 4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide

4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide (PubChem CID 55349373) has the molecular formula C19H20FN3O3S and a molecular weight of 389.45 g/mol. Its IUPAC name is 4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide
PubChem CID55349373
Molecular FormulaC19H20FN3O3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC Name4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide
SMILESO=C(CNC(=O)c1ccc(F)cc1)NNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C19H20FN3O3S/c20-14-8-6-12(7-9-14)18(25)21-11-17(24)22-23-19(26)16-10-13-4-2-1-3-5-15(13)27-16/h6-10H,1-5,11H2,(H,21,25)(H,22,24)(H,23,26)
InChIKeyPXHVTLFLZYXTHK-UHFFFAOYSA-N
XLogP2.35
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.35
H-Bond Donors ≤ 53
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'-(4-fluorobenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 7946141
2-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide
CID 9300987
N-[2-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 25444091
N-[2-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 27684740
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]butan-2-yl]benzamide
CID 24554073
2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid
CID 45435038
N-[2-[2-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)hydrazinyl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 27684706
(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-[4-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]-4-fluorobenzenesulfonamide
CID 27684840
N'-(4-oxo-4-phenylbutanoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 9301275
N'-[2-(3-fluorophenyl)acetyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 27684200

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide (CID 55349373) is 4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide is O=C(CNC(=O)c1ccc(F)cc1)NNC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of 4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide?
The InChIKey is PXHVTLFLZYXTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S/c20-14-8-6-12(7-9-14)18(25)21-11-17(24)22-23-19(26)16-10-13-4-2-1-3-5-15(13)27-16/h6-10H,1-5,11H2,(H,21,25)(H,22,24)(H,23,26).
What are the key properties of 4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide?
4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide has a molecular weight of 389.45 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-oxo-2-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)hydrazinyl]ethyl]benzamide is sourced from PubChem (CID 55349373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).