5-[(2-oxo-1-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide

About 5-[(2-oxo-1-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide

5-[(2-oxo-1-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide (PubChem CID 36583940) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 5-[(2-oxo-1-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide.

Molecular Properties

Compound Name	5-[(2-oxo-1-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide
PubChem CID	36583940
Molecular Formula	C21H21N3O4S
Molecular Weight	411.48 g/mol
Exact Mass	411.13
IUPAC Name	5-[(2-oxo-1-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide
SMILES	O=C(NNC(=O)c1cc2c(s1)CCCCC2)c1ccc(Cn2ccccc2=O)o1
InChI	InChI=1S/C21H21N3O4S/c25-19-8-4-5-11-24(19)13-15-9-10-16(28-15)20(26)22-23-21(27)18-12-14-6-2-1-3-7-17(14)29-18/h4-5,8-12H,1-3,6-7,13H2,(H,22,26)(H,23,27)
InChIKey	AAYFZFYNPVJAII-UHFFFAOYSA-N
XLogP	2.89
TPSA	93.34 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[(2-oxo-1-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide?

The IUPAC name of 5-[(2-oxo-1-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide (CID 36583940) is 5-[(2-oxo-1-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide.

What is the SMILES notation for 5-[(2-oxo-1-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide?

The canonical SMILES for 5-[(2-oxo-1-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide is O=C(NNC(=O)c1cc2c(s1)CCCCC2)c1ccc(Cn2ccccc2=O)o1.

What is the InChIKey of 5-[(2-oxo-1-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide?

The InChIKey is AAYFZFYNPVJAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c25-19-8-4-5-11-24(19)13-15-9-10-16(28-15)20(26)22-23-21(27)18-12-14-6-2-1-3-7-17(14)29-18/h4-5,8-12H,1-3,6-7,13H2,(H,22,26)(H,23,27).

What are the key properties of 5-[(2-oxo-1-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide?

5-[(2-oxo-1-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide has a molecular weight of 411.48 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-oxo-1-pyridinyl)methyl]-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)furan-2-carbohydrazide is sourced from PubChem (CID 36583940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).