N-[4-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide

C20H25N3O3S2 — CID 24643161

About N-[4-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide

N-[4-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 24643161) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[4-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide
• PubChem CID: 24643161
• Molecular Formula: C20H25N3O3S2
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.13
• IUPAC Name: N-[4-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide
• SMILES: O=C(CCCNC(=O)c1ccsc1)NNC(=O)c1cc2c(s1)CCCCCC2
• InChI: InChI=1S/C20H25N3O3S2/c24-18(8-5-10-21-19(25)15-9-11-27-13-15)22-23-20(26)17-12-14-6-3-1-2-4-7-16(14)28-17/h9,11-13H,1-8,10H2,(H,21,25)(H,22,24)(H,23,26)
• InChIKey: JCEDXZBYIIQSDM-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide?

The IUPAC name of N-[4-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide (CID 24643161) is N-[4-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide.

What is the SMILES notation for N-[4-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide?

The canonical SMILES for N-[4-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide is O=C(CCCNC(=O)c1ccsc1)NNC(=O)c1cc2c(s1)CCCCCC2.

What is the InChIKey of N-[4-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide?

The InChIKey is JCEDXZBYIIQSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S2/c24-18(8-5-10-21-19(25)15-9-11-27-13-15)22-23-20(26)17-12-14-6-3-1-2-4-7-16(14)28-17/h9,11-13H,1-8,10H2,(H,21,25)(H,22,24)(H,23,26).

What are the key properties of N-[4-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide?

N-[4-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 419.57 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonyl)hydrazinyl]-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 24643161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).