4-ethyl-N-methanimidoyl-3-methyl-N-(3-methylcycloheptyl)thieno[2,3-b]pyridine-2-carboxamide

C20H27N3OS — CID 143487610

IUPAC4-ethyl-N-methanimidoyl-3-methyl-N-(3-methylcycloheptyl)thieno[2,3-b]pyridine-2-carboxamide
SMILES[H]/N=C/N(C(=O)c1sc2nccc(CC)c2c1C)C1CCCCC(C)C1
InChIInChI=1S/C20H27N3OS/c1-4-15-9-10-22-19-17(15)14(3)18(25-19)20(24)23(12-21)16-8-6-5-7-13(2)11-16/h9-10,12-13,16,21H,4-8,11H2,1-3H3/b21-12+
InChIKeyZXJMMMPIUNEQSP-CIAFOILYSA-N
MW357.52 g/mol
LogP5.19
Rot. Bonds4

About 4-ethyl-N-methanimidoyl-3-methyl-N-(3-methylcycloheptyl)thieno[2,3-b]pyridine-2-carboxamide

4-ethyl-N-methanimidoyl-3-methyl-N-(3-methylcycloheptyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 143487610) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 4-ethyl-N-methanimidoyl-3-methyl-N-(3-methylcycloheptyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-ethyl-N-methanimidoyl-3-methyl-N-(3-methylcycloheptyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID143487610
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name4-ethyl-N-methanimidoyl-3-methyl-N-(3-methylcycloheptyl)thieno[2,3-b]pyridine-2-carboxamide
SMILES[H]/N=C/N(C(=O)c1sc2nccc(CC)c2c1C)C1CCCCC(C)C1
InChIInChI=1S/C20H27N3OS/c1-4-15-9-10-22-19-17(15)14(3)18(25-19)20(24)23(12-21)16-8-6-5-7-13(2)11-16/h9-10,12-13,16,21H,4-8,11H2,1-3H3/b21-12+
InChIKeyZXJMMMPIUNEQSP-CIAFOILYSA-N
XLogP5.19
TPSA57.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-methanimidoyl-3-methyl-N-(3-methylcycloheptyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 4-ethyl-N-methanimidoyl-3-methyl-N-(3-methylcycloheptyl)thieno[2,3-b]pyridine-2-carboxamide (CID 143487610) is 4-ethyl-N-methanimidoyl-3-methyl-N-(3-methylcycloheptyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 4-ethyl-N-methanimidoyl-3-methyl-N-(3-methylcycloheptyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 4-ethyl-N-methanimidoyl-3-methyl-N-(3-methylcycloheptyl)thieno[2,3-b]pyridine-2-carboxamide is [H]/N=C/N(C(=O)c1sc2nccc(CC)c2c1C)C1CCCCC(C)C1.
What is the InChIKey of 4-ethyl-N-methanimidoyl-3-methyl-N-(3-methylcycloheptyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is ZXJMMMPIUNEQSP-CIAFOILYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-4-15-9-10-22-19-17(15)14(3)18(25-19)20(24)23(12-21)16-8-6-5-7-13(2)11-16/h9-10,12-13,16,21H,4-8,11H2,1-3H3/b21-12+.
What are the key properties of 4-ethyl-N-methanimidoyl-3-methyl-N-(3-methylcycloheptyl)thieno[2,3-b]pyridine-2-carboxamide?
4-ethyl-N-methanimidoyl-3-methyl-N-(3-methylcycloheptyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 357.52 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-methanimidoyl-3-methyl-N-(3-methylcycloheptyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 143487610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).