4-[2-oxo-4-(pentan-3-ylamino)-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide

C16H20N4O2S — CID 136949886

IUPAC4-[2-oxo-4-(pentan-3-ylamino)-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
SMILES[H]/N=C(\c1csc(C(N)=O)c1)c1c(NC(CC)CC)cc[nH]c1=O
InChIInChI=1S/C16H20N4O2S/c1-3-10(4-2)20-11-5-6-19-16(22)13(11)14(17)9-7-12(15(18)21)23-8-9/h5-8,10,17H,3-4H2,1-2H3,(H2,18,21)(H2,19,20,22)/b17-14+
InChIKeyXYADHRWRHKOERL-SAPNQHFASA-N
MW332.43 g/mol
LogP2.55
Rot. Bonds7

About 4-[2-oxo-4-(pentan-3-ylamino)-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide

4-[2-oxo-4-(pentan-3-ylamino)-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide (PubChem CID 136949886) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 4-[2-oxo-4-(pentan-3-ylamino)-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[2-oxo-4-(pentan-3-ylamino)-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
PubChem CID136949886
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name4-[2-oxo-4-(pentan-3-ylamino)-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide
SMILES[H]/N=C(\c1csc(C(N)=O)c1)c1c(NC(CC)CC)cc[nH]c1=O
InChIInChI=1S/C16H20N4O2S/c1-3-10(4-2)20-11-5-6-19-16(22)13(11)14(17)9-7-12(15(18)21)23-8-9/h5-8,10,17H,3-4H2,1-2H3,(H2,18,21)(H2,19,20,22)/b17-14+
InChIKeyXYADHRWRHKOERL-SAPNQHFASA-N
XLogP2.55
TPSA111.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-4-(pentan-3-ylamino)-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide?
The IUPAC name of 4-[2-oxo-4-(pentan-3-ylamino)-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide (CID 136949886) is 4-[2-oxo-4-(pentan-3-ylamino)-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-[2-oxo-4-(pentan-3-ylamino)-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide?
The canonical SMILES for 4-[2-oxo-4-(pentan-3-ylamino)-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide is [H]/N=C(\c1csc(C(N)=O)c1)c1c(NC(CC)CC)cc[nH]c1=O.
What is the InChIKey of 4-[2-oxo-4-(pentan-3-ylamino)-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide?
The InChIKey is XYADHRWRHKOERL-SAPNQHFASA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-3-10(4-2)20-11-5-6-19-16(22)13(11)14(17)9-7-12(15(18)21)23-8-9/h5-8,10,17H,3-4H2,1-2H3,(H2,18,21)(H2,19,20,22)/b17-14+.
What are the key properties of 4-[2-oxo-4-(pentan-3-ylamino)-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide?
4-[2-oxo-4-(pentan-3-ylamino)-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide has a molecular weight of 332.43 g/mol, XLogP of 2.55, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-4-(pentan-3-ylamino)-1H-pyridine-3-carboximidoyl]thiophene-2-carboxamide is sourced from PubChem (CID 136949886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).