N-(1-adamantyl)-3-methyl-4-oxo-7-pentylthieno[2,3-b]pyridine-5-carboxamide

C24H32N2O2S — CID 71563279

IUPACN-(1-adamantyl)-3-methyl-4-oxo-7-pentylthieno[2,3-b]pyridine-5-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)csc21
InChIInChI=1S/C24H32N2O2S/c1-3-4-5-6-26-13-19(21(27)20-15(2)14-29-23(20)26)22(28)25-24-10-16-7-17(11-24)9-18(8-16)12-24/h13-14,16-18H,3-12H2,1-2H3,(H,25,28)
InChIKeyHRLKLBHUUARAHR-UHFFFAOYSA-N
MW412.60 g/mol
LogP5.26
Rot. Bonds6

About N-(1-adamantyl)-3-methyl-4-oxo-7-pentylthieno[2,3-b]pyridine-5-carboxamide

N-(1-adamantyl)-3-methyl-4-oxo-7-pentylthieno[2,3-b]pyridine-5-carboxamide (PubChem CID 71563279) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is N-(1-adamantyl)-3-methyl-4-oxo-7-pentylthieno[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-methyl-4-oxo-7-pentylthieno[2,3-b]pyridine-5-carboxamide
PubChem CID71563279
Molecular FormulaC24H32N2O2S
Molecular Weight412.60 g/mol
Exact Mass412.22
IUPAC NameN-(1-adamantyl)-3-methyl-4-oxo-7-pentylthieno[2,3-b]pyridine-5-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)csc21
InChIInChI=1S/C24H32N2O2S/c1-3-4-5-6-26-13-19(21(27)20-15(2)14-29-23(20)26)22(28)25-24-10-16-7-17(11-24)9-18(8-16)12-24/h13-14,16-18H,3-12H2,1-2H3,(H,25,28)
InChIKeyHRLKLBHUUARAHR-UHFFFAOYSA-N
XLogP5.26
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-methyl-4-oxo-7-pentylthieno[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-(1-adamantyl)-3-methyl-4-oxo-7-pentylthieno[2,3-b]pyridine-5-carboxamide (CID 71563279) is N-(1-adamantyl)-3-methyl-4-oxo-7-pentylthieno[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-3-methyl-4-oxo-7-pentylthieno[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-(1-adamantyl)-3-methyl-4-oxo-7-pentylthieno[2,3-b]pyridine-5-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)csc21.
What is the InChIKey of N-(1-adamantyl)-3-methyl-4-oxo-7-pentylthieno[2,3-b]pyridine-5-carboxamide?
The InChIKey is HRLKLBHUUARAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2S/c1-3-4-5-6-26-13-19(21(27)20-15(2)14-29-23(20)26)22(28)25-24-10-16-7-17(11-24)9-18(8-16)12-24/h13-14,16-18H,3-12H2,1-2H3,(H,25,28).
What are the key properties of N-(1-adamantyl)-3-methyl-4-oxo-7-pentylthieno[2,3-b]pyridine-5-carboxamide?
N-(1-adamantyl)-3-methyl-4-oxo-7-pentylthieno[2,3-b]pyridine-5-carboxamide has a molecular weight of 412.60 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-methyl-4-oxo-7-pentylthieno[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 71563279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).